WTURN3= 0.000000 (turns, 3rd order)
WTURN4= 0.000000 (turns, 4th order)
WTURN6= 0.000000 (turns, 6th order)
-WDFA_D= 1.000000 (DFA, distance)
-WDFA_T= 1.000000 (DFA, torsional)
-WDFA_N= 1.000000 (DFA, number of neighbor)
-WDFA_B= 1.000000 (DFA, beta formation)
+WDFA_D= 0.000000 (DFA, distance)
+WDFA_T= 0.000000 (DFA, torsional)
+WDFA_N= 0.000000 (DFA, number of neighbor)
+WDFA_B= 0.000000 (DFA, beta formation)
Hydrogen-bonding correlation between contact pairs of peptide groups
WTURN3= 0.000000 (turns, 3rd order)
WTURN4= 0.000000 (turns, 4th order)
WTURN6= 0.000000 (turns, 6th order)
-WDFA_D= 1.000000 (DFA, distance)
-WDFA_T= 1.000000 (DFA, torsional)
-WDFA_N= 1.000000 (DFA, number of neighbor)
-WDFA_B= 1.000000 (DFA, beta formation)
+WDFA_D= 0.000000 (DFA, distance)
+WDFA_T= 0.000000 (DFA, torsional)
+WDFA_N= 0.000000 (DFA, number of neighbor)
+WDFA_B= 0.000000 (DFA, beta formation)
Reference temperature for weights calculation: 300.000000000000
Parameters of the SS-bond potential:
D0CM 3.78000000000000 AKCM 15.1000000000000 AKTH
ASP 46 -180.0 180.0
ALA 47 -180.0 180.0
D 48 -180.0 180.0
-dist_dfa.dat is opened!
-Error opening dist_dfa.dat file
+ NZ_START= 2 NZ_END= 47
+ IZ_SC= 0
+Initial geometry will be read in.
+
+Geometry of the virtual chain.
+ Res d Theta Gamma Dsc Alpha Beta
+D 1 0.000 0.000 0.000 0.000 0.000 0.000
+GLN 2 3.800 0.000 0.000 2.240 125.231 -56.771
+GLN 3 3.800 92.422 0.000 2.240 164.979 -160.455
+ASN 4 3.800 94.654 102.663 1.684 107.681 -80.278
+ALA 5 3.800 95.394 51.388 0.743 127.497 -73.910
+PHE 6 3.800 92.468 38.789 2.299 124.280 -26.855
+TYR 7 3.800 91.990 45.538 2.484 151.427 6.754
+GLU 8 3.800 90.142 45.167 2.254 115.358 -61.732
+ILE 9 3.800 88.963 46.966 1.776 133.666 -101.682
+LEU 10 3.800 89.861 49.456 1.939 138.585 140.128
+HIS 11 3.800 89.504 43.668 2.113 77.934 -100.285
+LEU 12 3.800 85.177 57.088 1.939 123.131 -73.525
+PRO 13 3.800 90.529 63.162 1.345 104.010 -119.457
+ASN 14 3.800 90.662 149.401 1.684 98.795 -83.730
+LEU 15 3.800 94.694 77.978 1.939 139.791 -40.442
+ASN 16 3.800 93.996 90.459 1.684 152.520 -41.910
+GLU 17 3.800 98.265 -57.812 2.254 124.364 118.806
+GLU 18 3.800 92.330 -145.431 2.254 139.188 -83.184
+GLN 19 3.800 91.230 56.267 2.240 120.042 -64.764
+ARG 20 3.800 91.899 46.999 3.020 176.515 -160.347
+ASN 21 3.800 93.766 39.835 1.684 142.631 -151.412
+GLY 22 3.800 93.274 49.797 0.000 0.000 0.000
+PHE 23 3.800 95.600 40.322 2.299 108.184 -87.589
+ILE 24 3.800 94.753 36.892 1.776 166.279 169.892
+GLN 25 3.800 90.829 43.222 2.240 101.254 -148.477
+SER 26 3.800 87.701 53.948 1.150 104.111 -73.573
+LEU 27 3.800 86.635 53.141 1.939 112.394 -13.366
+LYS 28 3.800 90.453 52.544 2.541 143.243 -110.289
+ASP 29 3.800 90.879 49.231 1.709 142.251 -129.944
+ASP 30 3.800 92.500 45.147 1.709 110.789 -86.556
+PRO 31 3.800 100.221 39.526 1.345 100.904 -129.033
+SER 32 3.800 92.959 170.411 1.150 113.336 -78.525
+GLN 33 3.800 93.251 62.808 2.240 91.410 -27.146
+SER 34 3.800 92.622 52.160 1.150 113.337 -72.440
+ALA 35 3.800 94.520 122.246 0.743 129.021 -76.111
+ASN 36 3.800 93.727 54.700 1.684 111.754 -82.144
+LEU 37 3.800 94.349 44.368 1.939 152.707 -19.960
+LEU 38 3.800 92.040 36.912 1.939 158.815 -159.617
+ALA 39 3.800 88.121 51.756 0.743 128.137 -76.579
+GLU 40 3.800 89.570 51.316 2.254 122.143 -39.455
+ALA 41 3.800 89.934 41.701 0.743 130.413 -77.100
+LYS 42 3.800 89.729 47.796 2.541 141.127 -141.273
+LYS 43 3.800 90.353 49.131 2.541 127.689 -40.557
+LEU 44 3.800 89.474 45.910 1.939 139.347 -92.346
+ASN 45 3.800 89.339 45.653 1.684 121.886 -134.151
+ASP 46 3.800 87.863 63.931 1.709 101.980 -80.736
+ALA 47 3.800 92.081 49.298 0.743 128.593 -76.946
+D 48 3.800 92.568 98.934 0.000 0.000 0.000
+
+
+********************************************************************************
+ Processor 0: end reading molecular data.
+********************************************************************************
+
+
+Energy evaluation or minimization calculation.
+
+Conformations will be energy-minimized.
+********************************************************************************
+
+ Time for energy evaluation 0.000000000000000E+000
+
+Virtual-chain energies:
+
+EVDW= -1.157927E+02 WEIGHT= 1.000000D+00 (SC-SC)
+EVDW2= 1.766157E+02 WEIGHT= 1.000000D+00 (SC-p)
+EES= -6.503150E+01 WEIGHT= 2.571429D+00 (p-p)
+EVDWPP= -2.542818E+01 WEIGHT= 1.500000D+00 (p-p VDW)
+ESTR= 1.140767E-26 WEIGHT= 1.000000D+00 (stretching)
+EBE= -1.027936E+02 WEIGHT= 1.038400D-01 (bending)
+ESC= 7.971537E+01 WEIGHT= 1.038400D-01 (SC local)
+ETORS= 4.774222E+01 WEIGHT= 1.477200D-01 (torsional)
+ETORSD= 0.000000E+00 WEIGHT= 0.000000D+00 (double torsional)
+EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
+ECORR4= -4.781431E+01 WEIGHT= 1.616968D+00 (multi-body)
+ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+EELLO= 0.000000E+00 WEIGHT= 0.000000D+00 (electrostatic-local)
+ETURN3= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 3rd order)
+ETURN4= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 4th order)
+ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
+ESCCOR= 6.411128E+00 WEIGHT= 1.714286D+00 (backbone-rotamer corr)
+EDIHC= 0.000000E+00 (dihedral angle constraints)
+ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
+UCONST= 0.000000E+00 (Constraint energy)
+EDFAD= 6.953316-310 (DFA distance energy)
+EDFAT= 3.159222-317 (DFA torsion energy)
+EDFAN= 6.422853-323 (DFA NCa energy)
+EDFAB= 3.800000E+00 (DFA Beta energy)
+ETOT= -2.062109E+02 (total)
+
+ nondefault values....
+
+ rdfcmx.... v(25) = 0.2000000D+01
+ afctol.... v(31) = 0.1000000D-01
+ rfctol.... v(32) = 0.1000000D-03
+ xftol..... v(34) = 0.1387779D-16
+ lmax0..... v(35) = 0.1000000D+00
+
+ i initial x(i) d(i)
+
+ 1 0.179180D+01 0.100D+00
+ 2 0.896895D+00 0.100D+00
+ 3 0.676994D+00 0.100D+00
+ 4 0.794790D+00 0.100D+00
+ 5 0.788313D+00 0.100D+00
+ 6 0.819710D+00 0.100D+00
+ 7 0.863179D+00 0.100D+00
+ 8 0.762156D+00 0.100D+00
+ 9 0.996377D+00 0.100D+00
+ 10 0.110239D+01 0.100D+00
+ 11 0.260754D+01 0.100D+00
+ 12 0.136098D+01 0.100D+00
+ 13 0.157881D+01 0.100D+00
+ 14 -0.100901D+01 0.100D+00
+ 15 -0.253826D+01 0.100D+00
+ 16 0.982053D+00 0.100D+00
+ 17 0.820293D+00 0.100D+00
+ 18 0.695252D+00 0.100D+00
+ 19 0.869118D+00 0.100D+00
+ 20 0.703750D+00 0.100D+00
+ 21 0.643892D+00 0.100D+00
+ 22 0.754361D+00 0.100D+00
+ 23 0.941572D+00 0.100D+00
+ 24 0.927485D+00 0.100D+00
+ 25 0.917068D+00 0.100D+00
+ 26 0.859238D+00 0.100D+00
+ 27 0.787957D+00 0.100D+00
+ 28 0.689854D+00 0.100D+00
+ 29 0.297423D+01 0.100D+00
+ 30 0.109620D+01 0.100D+00
+ 31 0.910355D+00 0.100D+00
+ 32 0.213359D+01 0.100D+00
+ 33 0.954699D+00 0.100D+00
+ 34 0.774371D+00 0.100D+00
+ 35 0.644232D+00 0.100D+00
+ 36 0.903316D+00 0.100D+00
+ 37 0.895624D+00 0.100D+00
+ 38 0.727827D+00 0.100D+00
+ 39 0.834201D+00 0.100D+00
+ 40 0.857496D+00 0.100D+00
+ 41 0.801286D+00 0.100D+00
+ 42 0.796797D+00 0.100D+00
+ 43 0.111581D+01 0.100D+00
+ 44 0.860407D+00 0.100D+00
+ 45 0.172673D+01 0.100D+00
+ 46 0.161308D+01 0.100D+00
+ 47 0.165202D+01 0.100D+00
+ 48 0.166494D+01 0.100D+00
+ 49 0.161387D+01 0.100D+00
+ 50 0.160553D+01 0.100D+00
+ 51 0.157328D+01 0.100D+00
+ 52 0.155270D+01 0.100D+00
+ 53 0.156837D+01 0.100D+00
+ 54 0.156214D+01 0.100D+00
+ 55 0.148662D+01 0.100D+00
+ 56 0.158003D+01 0.100D+00
+ 57 0.158235D+01 0.100D+00
+ 58 0.165272D+01 0.100D+00
+ 59 0.164054D+01 0.100D+00
+ 60 0.171504D+01 0.100D+00
+ 61 0.161146D+01 0.100D+00
+ 62 0.159226D+01 0.100D+00
+ 63 0.160394D+01 0.100D+00
+ 64 0.163653D+01 0.100D+00
+ 65 0.162793D+01 0.100D+00
+ 66 0.166853D+01 0.100D+00
+ 67 0.165376D+01 0.100D+00
+ 68 0.158526D+01 0.100D+00
+ 69 0.153067D+01 0.100D+00
+ 70 0.151207D+01 0.100D+00
+ 71 0.157871D+01 0.100D+00
+ 72 0.158613D+01 0.100D+00
+ 73 0.161443D+01 0.100D+00
+ 74 0.174919D+01 0.100D+00
+ 75 0.162244D+01 0.100D+00
+ 76 0.162754D+01 0.100D+00
+ 77 0.161655D+01 0.100D+00
+ 78 0.164968D+01 0.100D+00
+ 79 0.163585D+01 0.100D+00
+ 80 0.164669D+01 0.100D+00
+ 81 0.160641D+01 0.100D+00
+ 82 0.153799D+01 0.100D+00
+ 83 0.156328D+01 0.100D+00
+ 84 0.156964D+01 0.100D+00
+ 85 0.156606D+01 0.100D+00
+ 86 0.157696D+01 0.100D+00
+ 87 0.156161D+01 0.100D+00
+ 88 0.155926D+01 0.100D+00
+ 89 0.153349D+01 0.100D+00
+ 90 0.160711D+01 0.100D+00
+ 91 0.161562D+01 0.100D+00
+ 92 0.218569D+01 0.100D+00
+ 93 0.287943D+01 0.100D+00
+ 94 0.187938D+01 0.100D+00
+ 95 0.222524D+01 0.100D+00
+ 96 0.216910D+01 0.100D+00
+ 97 0.264289D+01 0.100D+00
+ 98 0.201338D+01 0.100D+00
+ 99 0.233291D+01 0.100D+00
+ 100 0.241877D+01 0.100D+00
+ 101 0.136020D+01 0.100D+00
+ 102 0.214904D+01 0.100D+00
+ 103 0.181532D+01 0.100D+00
+ 104 0.172430D+01 0.100D+00
+ 105 0.243981D+01 0.100D+00
+ 106 0.266197D+01 0.100D+00
+ 107 0.217056D+01 0.100D+00
+ 108 0.242928D+01 0.100D+00
+ 109 0.209513D+01 0.100D+00
+ 110 0.308077D+01 0.100D+00
+ 111 0.248937D+01 0.100D+00
+ 112 0.188817D+01 0.100D+00
+ 113 0.290211D+01 0.100D+00
+ 114 0.176722D+01 0.100D+00
+ 115 0.181708D+01 0.100D+00
+ 116 0.196164D+01 0.100D+00
+ 117 0.250006D+01 0.100D+00
+ 118 0.248275D+01 0.100D+00
+ 119 0.193364D+01 0.100D+00
+ 120 0.176111D+01 0.100D+00
+ 121 0.197809D+01 0.100D+00
+ 122 0.159541D+01 0.100D+00
+ 123 0.197810D+01 0.100D+00
+ 124 0.225185D+01 0.100D+00
+ 125 0.195048D+01 0.100D+00
+ 126 0.266524D+01 0.100D+00
+ 127 0.277185D+01 0.100D+00
+ 128 0.223640D+01 0.100D+00
+ 129 0.213180D+01 0.100D+00
+ 130 0.227614D+01 0.100D+00
+ 131 0.246312D+01 0.100D+00
+ 132 0.222859D+01 0.100D+00
+ 133 0.243206D+01 0.100D+00
+ 134 0.212731D+01 0.100D+00
+ 135 0.177989D+01 0.100D+00
+ 136 0.224436D+01 0.100D+00
+ 137 -0.990843D+00 0.100D+00
+ 138 -0.280048D+01 0.100D+00
+ 139 -0.140112D+01 0.100D+00
+ 140 -0.128998D+01 0.100D+00
+ 141 -0.468708D+00 0.100D+00
+ 142 0.117878D+00 0.100D+00
+ 143 -0.107743D+01 0.100D+00
+ 144 -0.177469D+01 0.100D+00
+ 145 0.244569D+01 0.100D+00
+ 146 -0.175030D+01 0.100D+00
+ 147 -0.128326D+01 0.100D+00
+ 148 -0.208491D+01 0.100D+00
+ 149 -0.146136D+01 0.100D+00
+ 150 -0.705844D+00 0.100D+00
+ 151 -0.731473D+00 0.100D+00
+ 152 0.207355D+01 0.100D+00
+ 153 -0.145183D+01 0.100D+00
+ 154 -0.113034D+01 0.100D+00
+ 155 -0.279859D+01 0.100D+00
+ 156 -0.264264D+01 0.100D+00
+ 157 -0.152871D+01 0.100D+00
+ 158 0.296517D+01 0.100D+00
+ 159 -0.259141D+01 0.100D+00
+ 160 -0.128409D+01 0.100D+00
+ 161 -0.233284D+00 0.100D+00
+ 162 -0.192491D+01 0.100D+00
+ 163 -0.226795D+01 0.100D+00
+ 164 -0.151068D+01 0.100D+00
+ 165 -0.225205D+01 0.100D+00
+ 166 -0.137052D+01 0.100D+00
+ 167 -0.473782D+00 0.100D+00
+ 168 -0.126431D+01 0.100D+00
+ 169 -0.132839D+01 0.100D+00
+ 170 -0.143368D+01 0.100D+00
+ 171 -0.348373D+00 0.100D+00
+ 172 -0.278583D+01 0.100D+00
+ 173 -0.133655D+01 0.100D+00
+ 174 -0.688616D+00 0.100D+00
+ 175 -0.134566D+01 0.100D+00
+ 176 -0.246568D+01 0.100D+00
+ 177 -0.707862D+00 0.100D+00
+ 178 -0.161175D+01 0.100D+00
+ 179 -0.234137D+01 0.100D+00
+ 180 -0.140911D+01 0.100D+00
+ 181 -0.134297D+01 0.100D+00
+
+ it nf f reldf preldf reldx stppar d*step npreldf
+
+ 0 1 -0.206D+03
+ 2 5 -0.207D+03 0.32D-02 0.37D-02 0.3D-03 0.2D+01 0.5D-03 0.46D+04
+ 4 9 -0.212D+03 0.20D-01 0.26D-01 0.3D-02 0.2D+01 0.8D-02 0.36D+04
+ 6 13 -0.212D+03 0.25D-03 0.14D-02 0.3D-03 0.2D+01 0.6D-03 0.28D+04
+ 8 15 -0.213D+03 0.19D-02 0.22D-02 0.4D-03 0.2D+01 0.1D-02 0.16D+04
+ 10 17 -0.214D+03 0.25D-02 0.52D-02 0.9D-03 0.2D+01 0.2D-02 0.85D+03
+ 12 20 -0.215D+03 0.21D-02 0.30D-02 0.4D-03 0.2D+01 0.9D-03 0.52D+03
+ 14 22 -0.215D+03 0.13D-02 0.15D-02 0.4D-03 0.2D+01 0.9D-03 0.49D+03
+ 16 24 -0.216D+03 0.15D-02 0.32D-02 0.9D-03 0.2D+01 0.2D-02 0.38D+03
+ 18 26 -0.217D+03 0.22D-02 0.51D-02 0.7D-03 0.2D+01 0.2D-02 0.28D+03
+ 20 28 -0.218D+03 0.94D-03 0.26D-02 0.7D-03 0.2D+01 0.2D-02 0.21D+03
+ 22 30 -0.219D+03 0.32D-02 0.46D-02 0.8D-03 0.2D+01 0.2D-02 0.21D+03
+ 24 33 -0.220D+03 0.25D-02 0.38D-02 0.2D-02 0.2D+01 0.3D-02 0.13D+03
+ 26 36 -0.220D+03 0.12D-02 0.29D-02 0.8D-03 0.2D+01 0.2D-02 0.74D+02
+ 28 39 -0.221D+03 0.34D-03 0.52D-03 0.1D-03 0.3D+03 0.3D-03 0.88D+02
+ 30 41 -0.221D+03 0.15D-03 0.24D-03 0.1D-03 0.2D+01 0.3D-03 0.59D+02
+ 32 46 -0.221D+03 0.18D-02 0.26D-02 0.2D-02 0.2D+01 0.4D-02 0.44D+02
+ 34 48 -0.222D+03 0.26D-02 0.39D-02 0.2D-02 0.2D+01 0.4D-02 0.52D+02
+ 36 52 -0.222D+03 0.39D-03 0.58D-03 0.1D-03 0.5D+01 0.2D-03 0.51D+02
+ 38 55 -0.222D+03 0.39D-03 0.87D-03 0.4D-03 0.2D+01 0.8D-03 0.55D+02
+ 40 60 -0.223D+03 0.20D-02 0.28D-02 0.3D-02 0.2D+01 0.6D-02 0.22D+02
+ 42 62 -0.223D+03 0.64D-04 0.27D-02 0.3D-02 0.2D+01 0.6D-02 0.14D+02
+ 44 64 -0.224D+03 0.91D-03 0.24D-02 0.1D-02 0.2D+01 0.3D-02 0.31D+02
+ 46 66 -0.224D+03 0.60D-03 0.14D-02 0.1D-02 0.2D+01 0.3D-02 0.15D+02
+ 48 68 -0.224D+03 0.77D-03 0.89D-03 0.8D-03 0.2D+01 0.2D-02 0.19D+02
+ 50 70 -0.224D+03 0.31D-03 0.78D-03 0.7D-03 0.2D+01 0.2D-02 0.90D+01
+ 52 74 -0.225D+03 0.84D-04 0.14D-03 0.1D-03 0.5D+01 0.2D-03 0.63D+01
+ 54 77 -0.225D+03 0.53D-04 0.54D-04 0.5D-04 0.2D+01 0.1D-03 0.75D+01
+ 56 79 -0.225D+03 0.10D-03 0.12D-03 0.2D-03 0.2D+01 0.4D-03 0.56D+01
+ 58 84 -0.225D+03 0.30D-03 0.16D-02 0.3D-02 0.2D+01 0.7D-02 0.28D+02
+ 60 86 -0.225D+03 0.11D-02 0.22D-02 0.3D-02 0.2D+01 0.7D-02 0.13D+02
+ 62 91 -0.225D+03 0.51D-04 0.94D-04 0.6D-04 0.6D+01 0.1D-03 0.19D+02
+ 64 93 -0.225D+03 0.54D-04 0.57D-04 0.4D-04 0.2D+01 0.1D-03 0.19D+02
+ 66 95 -0.225D+03 0.11D-03 0.12D-03 0.2D-03 0.2D+01 0.5D-03 0.14D+02
+ 68 100 -0.226D+03 0.27D-03 0.12D-02 0.4D-02 0.2D+01 0.8D-02 0.92D+01
+ 70 103 -0.226D+03 0.62D-03 0.12D-02 0.2D-02 0.2D+01 0.3D-02 0.38D+01
+ 72 106 -0.226D+03 0.24D-04 0.25D-03 0.2D-03 0.1D+02 0.3D-03 0.41D+01
+ 74 109 -0.226D+03 0.15D-04 0.28D-04 0.4D-04 0.1D+02 0.7D-04 0.38D+01
+ 76 111 -0.226D+03 0.26D-04 0.28D-04 0.5D-04 0.2D+01 0.1D-03 0.32D+01
+ 78 117 -0.226D+03 0.53D-03 0.90D-03 0.4D-02 0.2D+01 0.8D-02 0.17D+01
+ 80 119 -0.226D+03 0.64D-03 0.12D-02 0.2D-02 0.2D+01 0.4D-02 0.54D+01
+ 82 123 -0.226D+03 0.78D-04 0.16D-03 0.2D-03 0.5D+01 0.3D-03 0.45D+01
+ 84 127 -0.226D+03 0.20D-04 0.24D-04 0.3D-04 0.3D+01 0.7D-04 0.41D+01
+ 86 129 -0.226D+03 0.36D-04 0.38D-04 0.1D-03 0.2D+01 0.3D-03 0.37D+01
+ 88 134 -0.227D+03 0.14D-03 0.34D-03 0.2D-02 0.2D+01 0.4D-02 0.33D+01
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+ 758 1115 -0.238D+03 0.28D-05 0.30D-05 0.2D-03 0.2D+01 0.2D-03 0.30D-02
+ 760 1119 -0.238D+03 0.87D-05 0.17D-04 0.2D-02 0.2D+01 0.2D-02 0.15D-02
+ 762 1121 -0.238D+03 0.70D-05 0.13D-04 0.1D-02 0.2D+01 0.2D-02 0.10D-02
+ 764 1124 -0.238D+03 0.41D-05 0.25D-04 0.4D-03 0.2D+01 0.8D-03 0.17D-02
+ 766 1126 -0.238D+03 0.45D-05 0.11D-04 0.9D-03 0.2D+01 0.2D-02 0.79D-03
+ 768 1131 -0.238D+03 0.13D-05 0.26D-05 0.7D-05 0.3D+02 0.1D-04 0.18D-02
+ 770 1133 -0.238D+03 0.74D-06 0.85D-06 0.2D-04 0.2D+01 0.3D-04 0.16D-02
+ 772 1135 -0.238D+03 0.14D-05 0.14D-05 0.7D-04 0.2D+01 0.1D-03 0.16D-02
+ 774 1140 -0.238D+03 0.57D-05 0.14D-04 0.1D-02 0.2D+01 0.2D-02 0.15D-02
+ 776 1142 -0.238D+03 0.68D-05 0.17D-04 0.9D-03 0.2D+01 0.2D-02 0.82D-03
+ 778 1144 -0.238D+03 0.33D-05 0.14D-04 0.1D-02 0.2D+01 0.2D-02 0.11D-02
+ 780 1151 -0.238D+03 0.12D-05 0.12D-05 0.2D-04 0.2D+01 0.3D-04 0.13D-02
+ 782 1153 -0.238D+03 0.14D-05 0.14D-05 0.8D-04 0.2D+01 0.1D-03 0.11D-02
+ 784 1155 -0.238D+03 0.27D-05 0.32D-05 0.3D-03 0.2D+01 0.5D-03 0.50D-03
+ 786 1157 -0.238D+03 0.29D-05 0.41D-05 0.4D-03 0.2D+01 0.1D-02 0.32D-03
+ 788 1163 -0.238D+03 0.58D-06 0.11D-05 0.5D-05 0.8D+01 0.1D-04 0.11D-02
+ 790 1165 -0.238D+03 0.42D-06 0.47D-06 0.1D-04 0.2D+01 0.2D-04 0.12D-02
+ 792 1167 -0.238D+03 0.75D-06 0.78D-06 0.5D-04 0.2D+01 0.8D-04 0.11D-02
+ 794 1171 -0.238D+03 0.56D-05 0.76D-05 0.1D-02 0.2D+01 0.1D-02 0.61D-03
+ 796 1173 -0.238D+03 0.41D-05 0.75D-05 0.9D-03 0.2D+01 0.1D-02 0.55D-03
+ 798 1175 -0.238D+03 0.22D-05 0.62D-05 0.6D-03 0.2D+01 0.1D-02 0.39D-03
+ 800 1177 -0.238D+03 0.37D-05 0.82D-05 0.8D-03 0.2D+01 0.1D-02 0.56D-03
+ 802 1179 -0.238D+03 0.20D-05 0.48D-05 0.6D-03 0.2D+01 0.1D-02 0.44D-03
+ 804 1186 -0.238D+03 0.79D-06 0.80D-06 0.8D-05 0.2D+01 0.2D-04 0.41D-03
+ 806 1188 -0.238D+03 0.84D-06 0.89D-06 0.3D-04 0.2D+01 0.8D-04 0.37D-03
+ 808 1191 -0.238D+03 0.26D-05 0.32D-05 0.4D-03 0.2D+01 0.6D-03 0.22D-03
+ 810 1193 -0.238D+03 0.23D-05 0.45D-05 0.6D-03 0.2D+01 0.1D-02 0.28D-03
+ 812 1199 -0.238D+03 0.16D-06 0.16D-06 0.3D-05 0.2D+01 0.6D-05 0.46D-03
+ 814 1201 -0.238D+03 0.24D-06 0.25D-06 0.1D-04 0.2D+01 0.2D-04 0.45D-03
+ 816 1206 -0.238D+03 0.28D-05 0.36D-05 0.4D-03 0.2D+01 0.8D-03 0.37D-03
+ 818 1212 -0.238D+03 0.21D-06 0.45D-06 0.3D-05 0.7D+01 0.7D-05 0.56D-03
+ 820 1214 -0.238D+03 0.18D-06 0.19D-06 0.9D-05 0.2D+01 0.1D-04 0.64D-03
+ 822 1216 -0.238D+03 0.34D-06 0.35D-06 0.4D-04 0.2D+01 0.5D-04 0.57D-03
+ 824 1221 -0.238D+03 0.18D-05 0.40D-05 0.4D-03 0.2D+01 0.8D-03 0.45D-03
+ 826 1223 -0.238D+03 0.25D-05 0.38D-05 0.6D-03 0.2D+01 0.8D-03 0.29D-03
+ 828 1225 -0.238D+03 0.43D-06 0.62D-05 0.9D-03 0.2D+01 0.2D-02 0.31D-03
+ 830 1231 -0.238D+03 0.24D-06 0.26D-06 0.9D-05 0.2D+01 0.2D-04 0.53D-03
+ 832 1233 -0.238D+03 0.40D-06 0.42D-06 0.4D-04 0.2D+01 0.6D-04 0.48D-03
+ 834 1238 -0.238D+03 0.25D-05 0.49D-05 0.7D-03 0.2D+01 0.1D-02 0.51D-03
+ 836 1240 -0.238D+03 0.25D-05 0.44D-05 0.8D-03 0.2D+01 0.1D-02 0.29D-03
+ 838 1242 -0.238D+03 0.97D-06 0.38D-05 0.6D-03 0.2D+01 0.1D-02 0.29D-03
+ 840 1244 -0.238D+03 0.25D-05 0.41D-05 0.6D-03 0.2D+01 0.1D-02 0.32D-03
+ 842 1250 -0.238D+03 0.22D-06 0.43D-06 0.3D-05 0.5D+01 0.6D-05 0.22D-03
+ 844 1252 -0.238D+03 0.14D-06 0.15D-06 0.7D-05 0.2D+01 0.1D-04 0.26D-03
+ 846 1254 -0.238D+03 0.24D-06 0.25D-06 0.3D-04 0.2D+01 0.5D-04 0.23D-03
+ 848 1259 -0.238D+03 0.18D-05 0.62D-05 0.7D-03 0.2D+01 0.2D-02 0.26D-03
+ 850 1265 -0.238D+03 0.16D-06 0.17D-06 0.3D-05 0.3D+01 0.6D-05 0.46D-03
+ 852 1267 -0.238D+03 0.24D-06 0.25D-06 0.1D-04 0.2D+01 0.2D-04 0.46D-03
+ 854 1273 -0.238D+03 0.39D-05 0.64D-05 0.9D-03 0.2D+01 0.2D-02 0.39D-03
+ 856 1275 -0.238D+03 0.77D-06 0.69D-05 0.1D-02 0.2D+01 0.2D-02 0.30D-03
+ 858 1277 -0.238D+03 0.33D-05 0.75D-05 0.1D-02 0.2D+01 0.2D-02 0.37D-03
+ 860 1283 -0.238D+03 0.20D-05 0.39D-05 0.9D-05 0.3D+01 0.2D-04 0.29D-03
+ 862 1285 -0.238D+03 0.24D-06 0.27D-06 0.3D-04 0.2D+01 0.4D-04 0.29D-03
+ 864 1289 -0.238D+03 0.19D-05 0.27D-05 0.4D-03 0.2D+01 0.6D-03 0.18D-03
+ 866 1291 -0.238D+03 0.17D-05 0.23D-05 0.3D-03 0.2D+01 0.6D-03 0.21D-03
+ 868 1293 -0.238D+03 0.96D-06 0.16D-05 0.5D-03 0.2D+01 0.6D-03 0.14D-03
+ 870 1295 -0.238D+03 0.11D-05 0.22D-05 0.4D-03 0.2D+01 0.6D-03 0.15D-03
+ 872 1297 -0.238D+03 0.98D-06 0.16D-05 0.5D-03 0.2D+01 0.6D-03 0.10D-03
+
+ ***** relative function convergence *****
+
+ function -0.238139D+03 reldx 0.481D-03
+ func. evals 1297 grad. evals 873
+ preldf 0.165D-05 npreldf 0.998D-04
+
+ i final x(i) d(i) g(i)
+
+ 1 0.219674D+01 0.100D+00 -0.265D-01
+ 2 0.745800D+00 0.100D+00 -0.739D-02
+ 3 0.851812D+00 0.100D+00 0.411D-01
+ 4 0.712388D+00 0.100D+00 -0.286D-01
+ 5 0.812851D+00 0.100D+00 0.485D-01
+ 6 0.777024D+00 0.100D+00 0.142D-01
+ 7 0.790818D+00 0.100D+00 0.125D-02
+ 8 0.832152D+00 0.100D+00 0.415D-01
+ 9 0.833819D+00 0.100D+00 0.570D-01
+ 10 0.888543D+00 0.100D+00 -0.443D-01
+ 11 0.221510D+01 0.100D+00 -0.241D-01
+ 12 0.125903D+01 0.100D+00 -0.172D-01
+ 13 0.166665D+01 0.100D+00 -0.193D+00
+ 14 -0.112858D+01 0.100D+00 -0.134D+00
+ 15 -0.228604D+01 0.100D+00 -0.758D-01
+ 16 0.912555D+00 0.100D+00 -0.171D+00
+ 17 0.767403D+00 0.100D+00 -0.522D-01
+ 18 0.806857D+00 0.100D+00 0.215D-01
+ 19 0.794129D+00 0.100D+00 -0.178D+00
+ 20 0.800709D+00 0.100D+00 -0.138D+00
+ 21 0.767105D+00 0.100D+00 -0.273D+00
+ 22 0.842734D+00 0.100D+00 -0.678D-01
+ 23 0.756787D+00 0.100D+00 0.525D-01
+ 24 0.737012D+00 0.100D+00 -0.107D+00
+ 25 0.845101D+00 0.100D+00 -0.207D+00
+ 26 0.758342D+00 0.100D+00 -0.319D-02
+ 27 0.736278D+00 0.100D+00 0.222D+00
+ 28 0.671637D+00 0.100D+00 -0.234D+00
+ 29 0.253054D+01 0.100D+00 -0.293D+00
+ 30 0.862411D+00 0.100D+00 -0.849D-01
+ 31 0.789953D+00 0.100D+00 0.355D-01
+ 32 0.220249D+01 0.100D+00 -0.197D+00
+ 33 0.788458D+00 0.100D+00 -0.170D+00
+ 34 0.807943D+00 0.100D+00 0.110D+00
+ 35 0.740313D+00 0.100D+00 0.880D-01
+ 36 0.877518D+00 0.100D+00 -0.238D-01
+ 37 0.798099D+00 0.100D+00 -0.270D-01
+ 38 0.774787D+00 0.100D+00 0.654D-01
+ 39 0.867631D+00 0.100D+00 -0.164D-01
+ 40 0.756498D+00 0.100D+00 0.186D-02
+ 41 0.754879D+00 0.100D+00 0.665D-01
+ 42 0.774816D+00 0.100D+00 0.122D-02
+ 43 0.873735D+00 0.100D+00 0.141D-01
+ 44 0.802622D+00 0.100D+00 -0.293D-01
+ 45 0.131835D+01 0.100D+00 -0.751D-03
+ 46 0.162553D+01 0.100D+00 0.876D-02
+ 47 0.160427D+01 0.100D+00 0.114D+00
+ 48 0.152766D+01 0.100D+00 0.250D-01
+ 49 0.153489D+01 0.100D+00 -0.651D-01
+ 50 0.152976D+01 0.100D+00 -0.287D-01
+ 51 0.152474D+01 0.100D+00 0.745D-01
+ 52 0.151027D+01 0.100D+00 0.111D+00
+ 53 0.149754D+01 0.100D+00 -0.720D-01
+ 54 0.148119D+01 0.100D+00 0.712D-02
+ 55 0.149682D+01 0.100D+00 0.433D-01
+ 56 0.150270D+01 0.100D+00 -0.227D-01
+ 57 0.160125D+01 0.100D+00 0.139D+00
+ 58 0.157889D+01 0.100D+00 0.104D+00
+ 59 0.163592D+01 0.100D+00 -0.500D-01
+ 60 0.164908D+01 0.100D+00 -0.236D+00
+ 61 0.150276D+01 0.100D+00 0.103D+00
+ 62 0.152619D+01 0.100D+00 0.162D+00
+ 63 0.151918D+01 0.100D+00 0.241D+00
+ 64 0.151290D+01 0.100D+00 0.104D+00
+ 65 0.150745D+01 0.100D+00 0.242D+00
+ 66 0.150736D+01 0.100D+00 0.257D+00
+ 67 0.151215D+01 0.100D+00 0.188D+00
+ 68 0.150073D+01 0.100D+00 0.151D+00
+ 69 0.153142D+01 0.100D+00 0.331D+00
+ 70 0.150352D+01 0.100D+00 0.217D+00
+ 71 0.152663D+01 0.100D+00 0.665D-01
+ 72 0.154927D+01 0.100D+00 0.336D+00
+ 73 0.156080D+01 0.100D+00 0.342D+00
+ 74 0.167436D+01 0.100D+00 0.449D-01
+ 75 0.156573D+01 0.100D+00 0.181D+00
+ 76 0.158452D+01 0.100D+00 0.537D+00
+ 77 0.161252D+01 0.100D+00 0.344D+00
+ 78 0.156714D+01 0.100D+00 -0.987D-01
+ 79 0.156912D+01 0.100D+00 0.132D+00
+ 80 0.151917D+01 0.100D+00 0.500D-01
+ 81 0.151947D+01 0.100D+00 -0.763D-01
+ 82 0.147028D+01 0.100D+00 -0.918D-01
+ 83 0.150459D+01 0.100D+00 -0.479D-01
+ 84 0.148461D+01 0.100D+00 0.229D-01
+ 85 0.150668D+01 0.100D+00 -0.117D+00
+ 86 0.151662D+01 0.100D+00 -0.821D-02
+ 87 0.152875D+01 0.100D+00 0.545D-01
+ 88 0.150979D+01 0.100D+00 0.141D-01
+ 89 0.149140D+01 0.100D+00 0.672D-01
+ 90 0.158480D+01 0.100D+00 -0.231D-01
+ 91 0.161571D+01 0.100D+00 0.206D-01
+ 92 0.261468D+01 0.100D+00 0.160D-01
+ 93 0.197680D+01 0.100D+00 -0.693D-02
+ 94 0.185595D+01 0.100D+00 -0.427D-02
+ 95 0.224303D+01 0.100D+00 -0.191D-01
+ 96 0.231886D+01 0.100D+00 -0.185D-01
+ 97 0.250699D+01 0.100D+00 0.271D-01
+ 98 0.217237D+01 0.100D+00 0.502D-02
+ 99 0.222086D+01 0.100D+00 0.221D-02
+ 100 0.231355D+01 0.100D+00 -0.774D-02
+ 101 0.129904D+01 0.100D+00 0.403D-02
+ 102 0.249309D+01 0.100D+00 -0.192D-01
+ 103 0.171894D+01 0.100D+00 -0.210D-01
+ 104 0.170429D+01 0.100D+00 -0.956D-02
+ 105 0.255006D+01 0.100D+00 -0.215D-01
+ 106 0.250135D+01 0.100D+00 -0.201D-02
+ 107 0.278443D+01 0.100D+00 -0.417D-01
+ 108 0.233354D+01 0.100D+00 -0.149D-02
+ 109 0.259854D+01 0.100D+00 0.155D-01
+ 110 0.229705D+01 0.100D+00 0.232D-01
+ 111 0.240697D+01 0.100D+00 -0.420D-02
+ 112 0.204491D+01 0.100D+00 0.129D-01
+ 113 0.243685D+01 0.100D+00 -0.175D-01
+ 114 0.219891D+01 0.100D+00 0.166D-02
+ 115 0.183754D+01 0.100D+00 0.477D-01
+ 116 0.240859D+01 0.100D+00 -0.626D-03
+ 117 0.241281D+01 0.100D+00 -0.153D-01
+ 118 0.245847D+01 0.100D+00 -0.256D-02
+ 119 0.195637D+01 0.100D+00 0.603D-02
+ 120 0.185794D+01 0.100D+00 0.583D-02
+ 121 0.197070D+01 0.100D+00 -0.740D-02
+ 122 0.174042D+01 0.100D+00 0.188D-01
+ 123 0.204062D+01 0.100D+00 0.339D-01
+ 124 0.225125D+01 0.100D+00 0.206D-01
+ 125 0.249922D+01 0.100D+00 -0.862D-02
+ 126 0.267077D+01 0.100D+00 -0.703D-02
+ 127 0.251667D+01 0.100D+00 -0.704D-01
+ 128 0.222028D+01 0.100D+00 -0.311D-01
+ 129 0.273935D+01 0.100D+00 -0.646D-02
+ 130 0.223107D+01 0.100D+00 -0.144D-01
+ 131 0.235264D+01 0.100D+00 -0.248D-02
+ 132 0.223352D+01 0.100D+00 0.198D-02
+ 133 0.255208D+01 0.100D+00 0.180D-01
+ 134 0.222402D+01 0.100D+00 -0.428D-03
+ 135 0.180655D+01 0.100D+00 0.299D-02
+ 136 0.224752D+01 0.100D+00 -0.147D-01
+ 137 -0.233830D+01 0.100D+00 -0.125D-01
+ 138 0.141727D+00 0.100D+00 0.637D-02
+ 139 -0.137801D+01 0.100D+00 0.146D-01
+ 140 -0.131094D+01 0.100D+00 0.339D-01
+ 141 -0.188922D+01 0.100D+00 0.115D-01
+ 142 -0.882123D-01 0.100D+00 -0.363D-02
+ 143 -0.117473D+01 0.100D+00 -0.102D-01
+ 144 -0.202670D+01 0.100D+00 0.212D-01
+ 145 -0.251017D+01 0.100D+00 -0.895D-02
+ 146 -0.167729D+01 0.100D+00 0.123D-01
+ 147 -0.128289D+01 0.100D+00 -0.648D-02
+ 148 -0.217172D+01 0.100D+00 0.168D-01
+ 149 -0.144927D+01 0.100D+00 -0.903D-02
+ 150 -0.646552D+00 0.100D+00 0.386D-02
+ 151 -0.233987D+01 0.100D+00 0.112D-01
+ 152 0.298355D+01 0.100D+00 -0.281D-01
+ 153 -0.146741D+01 0.100D+00 0.198D-03
+ 154 -0.276188D-01 0.100D+00 -0.173D-02
+ 155 -0.470816D+00 0.100D+00 0.421D-01
+ 156 -0.225786D+01 0.100D+00 -0.201D-01
+ 157 -0.121259D+01 0.100D+00 -0.215D-01
+ 158 -0.138210D+01 0.100D+00 -0.231D-01
+ 159 -0.230943D+01 0.100D+00 0.680D-02
+ 160 -0.130321D+01 0.100D+00 0.115D-01
+ 161 -0.691503D+00 0.100D+00 0.116D-01
+ 162 -0.241343D+01 0.100D+00 -0.545D-02
+ 163 -0.221398D+01 0.100D+00 0.154D-02
+ 164 -0.153965D+01 0.100D+00 -0.511D-01
+ 165 -0.244087D+01 0.100D+00 0.183D-01
+ 166 -0.136327D+01 0.100D+00 -0.841D-02
+ 167 -0.153575D-01 0.100D+00 0.393D-02
+ 168 -0.128888D+01 0.100D+00 0.326D-01
+ 169 -0.132525D+01 0.100D+00 0.305D-01
+ 170 -0.299273D+01 0.100D+00 0.500D-02
+ 171 -0.374224D-01 0.100D+00 0.520D-02
+ 172 -0.253216D+01 0.100D+00 0.130D-01
+ 173 -0.133115D+01 0.100D+00 -0.264D-01
+ 174 -0.757410D+00 0.100D+00 -0.186D-03
+ 175 -0.130708D+01 0.100D+00 0.239D-01
+ 176 -0.239166D+01 0.100D+00 -0.166D-02
+ 177 -0.557798D+00 0.100D+00 0.175D-02
+ 178 -0.163481D+01 0.100D+00 -0.237D-02
+ 179 -0.238583D+01 0.100D+00 0.125D-01
+ 180 -0.141138D+01 0.100D+00 0.251D-02
+ 181 -0.133886D+01 0.100D+00 0.358D-01
+
+Virtual-chain energies:
+
+EVDW= -1.190952E+02 WEIGHT= 1.000000D+00 (SC-SC)
+EVDW2= 2.730019E+02 WEIGHT= 1.000000D+00 (SC-p)
+EES= -1.048077E+02 WEIGHT= 2.571429D+00 (p-p)
+EVDWPP= -7.701453E+00 WEIGHT= 1.500000D+00 (p-p VDW)
+ESTR= 1.140767E-26 WEIGHT= 1.000000D+00 (stretching)
+EBE= -7.176169E+01 WEIGHT= 1.038400D-01 (bending)
+ESC= 6.864486E+01 WEIGHT= 1.038400D-01 (SC local)
+ETORS= 4.758134E+01 WEIGHT= 1.477200D-01 (torsional)
+ETORSD= 0.000000E+00 WEIGHT= 0.000000D+00 (double torsional)
+EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
+ECORR4= -7.881344E+01 WEIGHT= 1.616968D+00 (multi-body)
+ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+EELLO= 0.000000E+00 WEIGHT= 0.000000D+00 (electrostatic-local)
+ETURN3= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 3rd order)
+ETURN4= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 4th order)
+ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
+ESCCOR= 6.493482E+00 WEIGHT= 1.714286D+00 (backbone-rotamer corr)
+EDIHC= 0.000000E+00 (dihedral angle constraints)
+ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
+UCONST= 0.000000E+00 (Constraint energy)
+EDFAD= 6.953316-310 (DFA distance energy)
+EDFAT= 1.976263-323 (DFA torsion energy)
+EDFAN= 8.487983-314 (DFA NCa energy)
+EDFAB= 6.953144-310 (DFA Beta energy)
+ETOT= -2.367530E+02 (total)
+
+Geometry of the virtual chain.
+ Res d Theta Gamma Dsc Alpha Beta
+D 1 0.000 0.000 0.000 0.000 0.000 0.000
+GLN 2 3.800 0.000 0.000 2.240 149.810 -133.975
+GLN 3 3.800 93.136 0.000 2.240 113.262 8.120
+ASN 4 3.800 91.918 125.864 1.684 106.338 -78.954
+ALA 5 3.800 87.528 42.731 0.743 128.516 -75.111
+PHE 6 3.800 87.943 48.805 2.299 132.861 -108.244
+TYR 7 3.800 87.649 40.817 2.484 143.640 -5.054
+GLU 8 3.800 87.361 46.573 2.254 124.468 -67.307
+ILE 9 3.800 86.532 44.520 1.776 127.246 -116.121
+LEU 10 3.800 85.803 45.311 1.939 132.557 -143.822
+HIS 11 3.800 84.866 47.679 2.113 74.429 -96.101
+LEU 12 3.800 85.762 47.774 1.939 142.844 -73.504
+PRO 13 3.800 86.098 50.910 1.345 98.488 -124.431
+ASN 14 3.800 91.745 126.916 1.684 97.649 -83.037
+LEU 15 3.800 90.464 72.137 1.939 146.108 -37.045
+ASN 16 3.800 93.731 95.492 1.684 143.317 -134.065
+GLU 17 3.800 94.485 -64.663 2.254 159.536 170.945
+GLU 18 3.800 86.102 -130.980 2.254 133.702 -84.077
+GLN 19 3.800 87.444 52.286 2.240 148.885 -1.582
+ARG 20 3.800 87.043 43.969 3.020 131.611 -26.976
+ASN 21 3.800 86.683 46.229 1.684 137.909 -129.366
+GLY 22 3.800 86.370 45.500 0.000 180.000 180.000
+PHE 23 3.800 86.366 45.877 2.299 117.165 -69.476
+ILE 24 3.800 86.640 43.952 1.776 139.621 -79.188
+GLN 25 3.800 85.986 48.285 2.240 125.988 -132.320
+SER 26 3.800 87.744 43.361 1.150 105.283 -74.668
+LEU 27 3.800 86.145 42.228 1.939 138.002 -39.620
+LYS 28 3.800 87.470 48.421 2.541 138.244 -138.279
+ASP 29 3.800 88.767 43.450 1.709 140.860 -126.852
+ASP 30 3.800 89.427 42.186 1.709 112.092 -88.216
+PRO 31 3.800 95.933 35.654 1.345 106.452 -139.851
+SER 32 3.800 89.710 144.989 1.150 112.913 -78.110
+GLN 33 3.800 90.786 49.413 2.240 99.719 -0.880
+SER 34 3.800 92.391 45.261 1.150 116.919 -73.847
+ALA 35 3.800 89.791 126.193 0.743 128.987 -75.931
+ASN 36 3.800 89.904 45.175 1.684 143.195 -171.471
+LEU 37 3.800 87.042 46.292 1.939 153.024 -2.144
+LEU 38 3.800 87.059 42.417 1.939 144.194 -145.082
+ALA 39 3.800 84.241 50.278 0.743 127.213 -76.269
+GLU 40 3.800 86.207 45.728 2.254 156.953 -43.396
+ALA 41 3.800 85.062 44.392 0.743 127.831 -74.890
+LYS 42 3.800 86.326 49.712 2.541 134.797 -137.032
+LYS 43 3.800 86.896 43.344 2.541 127.971 -31.959
+LEU 44 3.800 87.591 43.251 1.939 146.223 -93.667
+ASN 45 3.800 86.505 44.394 1.684 127.427 -136.698
+ASP 46 3.800 85.451 50.061 1.709 103.507 -80.866
+ALA 47 3.800 90.803 45.987 0.743 128.774 -76.711
+D 48 3.800 92.573 75.536 0.000 180.000 180.000
+SUMSL return code: 4
+# of energy evaluations: 1298
+# of energy evaluations/sec: 0.000
+CG processor 0 is finishing work.
+ Total wall clock time 1.00390625000000 sec
+ 0 -236.753 0
+ 93.1359 91.9180 87.5282 87.9428 87.6490 87.3614 86.5318 85.8026
+ 84.8662 85.7615 86.0984 91.7446 90.4635 93.7312 94.4852 86.1020
+ 87.4443 87.0427 86.6828 86.3704 86.3656 86.6401 85.9857 87.7441
+ 86.1454 87.4695 88.7668 89.4273 95.9335 89.7099 90.7863 92.3906
+ 89.7906 89.9038 87.0418 87.0591 84.2407 86.2069 85.0617 86.3262
+ 86.8962 87.5912 86.5048 85.4512 90.8026 92.5733
+ 125.8637 42.7312 48.8053 40.8168 46.5729 44.5202 45.3105 47.6788
+ 47.7743 50.9098 126.9160 72.1373 95.4921 -64.6626 -130.9802 52.2855
+ 43.9689 46.2295 45.5002 45.8772 43.9519 48.2851 43.3607 42.2277
+ 48.4207 43.4498 42.1856 35.6541 144.9891 49.4125 45.2610 126.1933
+ 45.1753 46.2917 42.4168 50.2781 45.7277 44.3920 49.7116 43.3441
+ 43.2514 44.3937 50.0613 45.9869 75.5359
+ 149.8104 113.2625 106.3381 128.5163 132.8610 143.6400 124.4678 127.2460
+ 132.5566 74.4294 142.8436 98.4879 97.6489 146.1078 143.3167 159.5359
+ 133.7019 148.8853 131.6112 137.9090 180.0000 117.1647 139.6214 125.9882
+ 105.2831 138.0018 138.2441 140.8601 112.0916 106.4521 112.9130 99.7186
+ 116.9191 128.9873 143.1946 153.0237 144.1944 127.2129 156.9534 127.8312
+ 134.7965 127.9712 146.2234 127.4270 103.5074 128.7736
+ -133.9749 8.1204 -78.9543 -75.1111 -108.2444 -5.0542 -67.3069 -116.1214
+ -143.8223 -96.1014 -73.5040 -124.4306 -83.0371 -37.0447 -134.0646 170.9446
+ -84.0767 -1.5824 -26.9757 -129.3657 180.0000 -69.4764 -79.1882 -132.3204
+ -74.6685 -39.6202 -138.2794 -126.8519 -88.2157 -139.8515 -78.1099 -0.8799
+ -73.8473 -75.9311 -171.4709 -2.1441 -145.0819 -76.2693 -43.3964 -74.8903
+ -137.0322 -31.9595 -93.6675 -136.6982 -80.8661 -76.7108
+REMARK CASP3 ff protein A -144.87053 min -144.8800 ENERGY -2.36753E+02
+ATOM 1 CA GLN 1 3.800 0.000 0.000 0.000
+ATOM 2 CB GLN 1 4.563 1.944 0.811 0.000
+ATOM 3 CA GLN 2 4.008 -3.794 0.000 0.000
+ATOM 4 CB GLN 2 4.813 -5.833 -0.462 0.000
+ATOM 5 CA ASN 3 6.237 -3.800 -3.078 0.000
+ATOM 6 CB ASN 3 5.528 -2.856 -4.279 0.000
+ATOM 7 CA ALA 4 8.127 -0.899 -1.511 0.000
+ATOM 8 CB ALA 4 7.845 -0.232 -1.346 0.000
+ATOM 9 CA PHE 5 8.304 -2.926 1.698 0.000
+ATOM 10 CB PHE 5 6.495 -2.418 3.022 0.000
+ATOM 11 CA TYR 6 9.008 -5.979 -0.453 0.000
+ATOM 12 CB TYR 6 9.155 -8.085 -1.762 0.000
+ATOM 13 CA GLU 7 11.539 -3.854 -2.330 0.000
+ATOM 14 CB GLU 7 11.231 -1.900 -3.410 0.000
+ATOM 15 CA ILE 8 12.700 -2.638 1.078 0.000
+ATOM 16 CB ILE 8 11.617 -1.259 1.360 0.000
+ATOM 17 CA LEU 9 12.567 -6.291 2.117 0.000
+ATOM 18 CB LEU 9 10.963 -6.124 3.194 0.000
+ATOM 19 CA HIS 10 14.469 -6.925 -1.111 0.000
+ATOM 20 CB HIS 10 13.140 -5.340 -1.543 0.000
+ATOM 21 CA LEU 11 16.733 -4.080 -0.004 0.000
+ATOM 22 CB LEU 11 16.556 -2.150 0.053 0.000
+ATOM 23 CA PRO 12 17.006 -5.929 3.304 0.000
+ATOM 24 CB PRO 12 16.309 -6.713 2.462 0.000
+ATOM 25 CA ASN 13 20.803 -5.864 3.159 0.000
+ATOM 26 CB ASN 13 21.037 -5.550 1.521 0.000
+ATOM 27 CA LEU 14 20.798 -2.138 3.906 0.000
+ATOM 28 CB LEU 14 20.071 -0.346 3.765 0.000
+ATOM 29 CA ASN 15 21.314 -2.633 7.638 0.000
+ATOM 30 CB ASN 15 22.362 -1.388 8.069 0.000
+ATOM 31 CA GLU 16 17.978 -4.374 8.170 0.000
+ATOM 32 CB GLU 16 17.423 -5.974 6.683 0.000
+ATOM 33 CA GLU 17 17.475 -1.962 11.063 0.000
+ATOM 34 CB GLU 17 18.698 -2.021 12.956 0.000
+ATOM 35 CA GLN 18 18.244 0.852 8.627 0.000
+ATOM 36 CB GLN 18 18.993 2.664 7.544 0.000
+ATOM 37 CA ARG 19 15.982 -0.937 6.153 0.000
+ATOM 38 CB ARG 19 14.661 -3.179 4.620 0.000
+ATOM 39 CA ASN 20 13.512 -1.308 9.016 0.000
+ATOM 40 CB ASN 20 13.688 -2.905 9.521 0.000
+ATOM 41 CA GLY 21 14.220 2.347 9.781 0.000
+ATOM 42 CA PHE 22 13.833 2.952 6.049 0.000
+ATOM 43 CB PHE 22 14.975 1.749 4.457 0.000
+ATOM 44 CA ILE 23 10.788 0.686 6.224 0.000
+ATOM 45 CB ILE 23 10.693 -1.083 6.355 0.000
+ATOM 46 CA GLN 24 9.738 2.774 9.220 0.000
+ATOM 47 CB GLN 24 10.489 1.249 10.678 0.000
+ATOM 48 CA SER 25 10.756 5.854 7.240 0.000
+ATOM 49 CB SER 25 11.790 5.721 6.756 0.000
+ATOM 50 CA LEU 26 9.074 4.185 4.269 0.000
+ATOM 51 CB LEU 26 8.856 2.749 2.984 0.000
+ATOM 52 CA LYS 27 6.092 3.539 6.534 0.000
+ATOM 53 CB LYS 27 6.248 1.018 6.811 0.000
+ATOM 54 CA ASP 28 6.441 7.080 7.866 0.000
+ATOM 55 CB ASP 28 7.101 6.947 9.437 0.000
+ATOM 56 CA ASP 29 7.072 8.309 4.326 0.000
+ATOM 57 CB ASP 29 8.614 7.713 3.893 0.000
+ATOM 58 CA PRO 30 4.688 5.880 2.637 0.000
+ATOM 59 CB PRO 30 4.566 5.739 3.969 0.000
+ATOM 60 CA SER 31 3.802 8.554 0.086 0.000
+ATOM 61 CB SER 31 3.526 9.571 0.548 0.000
+ATOM 62 CA GLN 32 7.485 9.246 -0.545 0.000
+ATOM 63 CB GLN 32 9.511 8.349 -0.875 0.000
+ATOM 64 CA SER 33 8.311 5.542 -0.738 0.000
+ATOM 65 CB SER 33 7.501 4.793 -1.061 0.000
+ATOM 66 CA ALA 34 9.939 6.095 -4.126 0.000
+ATOM 67 CB ALA 34 9.582 6.290 -4.748 0.000
+ATOM 68 CA ASN 35 11.713 9.168 -2.766 0.000
+ATOM 69 CB ASN 35 11.288 10.294 -3.944 0.000
+ATOM 70 CA LEU 36 12.617 7.061 0.265 0.000
+ATOM 71 CB LEU 36 12.909 6.447 2.081 0.000
+ATOM 72 CA LEU 37 13.389 4.245 -2.167 0.000
+ATOM 73 CB LEU 37 11.988 2.925 -1.931 0.000
+ATOM 74 CA ALA 38 15.464 6.876 -3.959 0.000
+ATOM 75 CB ALA 38 15.190 7.491 -4.273 0.000
+ATOM 76 CA GLU 39 16.803 7.796 -0.524 0.000
+ATOM 77 CB GLU 39 16.828 9.158 1.272 0.000
+ATOM 78 CA ALA 40 17.108 4.045 0.000 0.000
+ATOM 79 CB ALA 40 16.552 3.553 -0.026 0.000
+ATOM 80 CA LYS 41 18.892 3.968 -3.354 0.000
+ATOM 81 CB LYS 41 17.060 2.893 -4.748 0.000
+ATOM 82 CA LYS 42 20.772 7.059 -2.192 0.000
+ATOM 83 CB LYS 42 21.019 9.305 -1.030 0.000
+ATOM 84 CA LEU 43 21.173 5.352 1.179 0.000
+ATOM 85 CB LEU 43 19.973 5.544 2.690 0.000
+ATOM 86 CA ASN 44 22.077 2.221 -0.776 0.000
+ATOM 87 CB ASN 44 20.513 1.601 -0.683 0.000
+ATOM 88 CA ASP 45 24.512 4.458 -2.648 0.000
+ATOM 89 CB ASP 45 23.629 5.858 -3.073 0.000
+ATOM 90 CA ALA 46 25.725 5.965 0.623 0.000
+ATOM 91 CB ALA 46 25.285 6.115 1.202 0.000
+TER
+CONECT 1 3 2
+CONECT 3 5 4
+CONECT 5 7 6
+CONECT 7 9 8
+CONECT 9 11 10
+CONECT 11 13 12
+CONECT 13 15 14
+CONECT 15 17 16
+CONECT 17 19 18
+CONECT 19 21 20
+CONECT 21 23 22
+CONECT 23 25 24
+CONECT 25 27 26
+CONECT 27 29 28
+CONECT 29 31 30
+CONECT 31 33 32
+CONECT 33 35 34
+CONECT 35 37 36
+CONECT 37 39 38
+CONECT 39 41 40
+CONECT 41 42
+CONECT 42 44 43
+CONECT 44 46 45
+CONECT 46 48 47
+CONECT 48 50 49
+CONECT 50 52 51
+CONECT 52 54 53
+CONECT 54 56 55
+CONECT 56 58 57
+CONECT 58 60 59
+CONECT 60 62 61
+CONECT 62 64 63
+CONECT 64 66 65
+CONECT 66 68 67
+CONECT 68 70 69
+CONECT 70 72 71
+CONECT 72 74 73
+CONECT 74 76 75
+CONECT 76 78 77
+CONECT 78 80 79
+CONECT 80 82 81
+CONECT 82 84 83
+CONECT 84 86 85
+CONECT 86 88 87
+CONECT 88 90 89
+CONECT 90 91
+ENDMDL
--- /dev/null
+D ASN LEU TYR ILE GLN TRP LEU LYS ASP GLY GLY PRO SER SER GLY ARG PRO PRO PRO
+SER D
1L2Y
SEED=-3059743 PDBREF RE EXTCONF
-nstep=2000000 ntwe=20000 ntwx=20000 dt=0.10 damax=10000.0 lang=0 tbf &
-tau_bath=1.0 t_bath=300
-nrep=16 nstex=20000 tlist mlist traj1file rest1file sync nsyn=20000
+nstep=200000 ntwe=20000 ntwx=20000 dt=0.10 damax=10000.0 lang=0 tbf &
+tau_bath=1.0 t_bath=300 RESPA
+nrep=16 nstex=20000 tlist mlist traj1file rest1file sync nsyn=20000
2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2
250 260 270 280 290 300 310 320 330 340 350 360 370 380 390 400
WLONG=1.00000 WSCP=1.23315 WELEC=0.84476 WBOND=1.00000 WANG=0.62954 &
--- /dev/null
+--------------------------------------------------------------------------------
+ FILE ASSIGNMENT
+--------------------------------------------------------------------------------
+ Input file : 1L2Y_MREMD.inp
+ Output file : 1L2Y_MREMD.out_GB000
+
+ Sidechain potential file : /users/adam/unres/PARAM/scinter_GB.parm
+ SCp potential file : /users/adam/unres/PARAM/scp.parm
+ Electrostatic potential file : /users/adam/unres/PARAM/electr_631Gdp.parm
+ Cumulant coefficient file :
+ /users/adam/unres/PARAM/fourier_opt.parm.1igd_hc_iter3_3
+ Torsional parameter file : /users/adam/unres/PARAM/torsion_631Gdp.parm
+ Double torsional parameter file :
+ /users/adam/unres/PARAM/torsion_double_631Gdp.parm
+ SCCOR parameter file : /users/adam/unres/PARAM/rotcorr_AM1.parm
+ Bond & inertia constant file : /users/adam/unres/PARAM/bond_AM1.parm
+ Bending parameter file : /users/adam/unres/PARAM/theta_abinitio.parm
+ Rotamer parameter file :
+ /users/adam/unres/PARAM/rotamers_AM1_aura.10022007.parm
+ Threading database : /users/adam/unres/PARAM/patterns.cart
+--------------------------------------------------------------------------------
+********************************************************************************
+United-residue force field calculation - parallel job.
+********************************************************************************
+ ### LAST MODIFIED 03/28/12 23:29 by czarek
+ ++++ Compile info ++++
+ Version 2.5 build 64
+ compiled Mon Jun 11 09:53:12 2012
+ compiled by adam@matrix.chem.cornell.edu
+ OS name: Linux
+ OS release: 2.6.34.9-69.fc13.x86_64
+ OS version: #1 SMP Tue May 3 09:23:03 UTC 2011
+ flags:
+ INSTALL_DIR = /users/software/mpich-1.2.7p1_int...
+ FC= ifort
+ OPT = -O3 -ip -w
+ FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include
+ FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)...
+ FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include
+ FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report ...
+ LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdr...
+ ARCH = LINUX
+ PP = /lib/cpp -P
+ object = unres.o arcos.o cartprint.o chainbuild...
+ GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES ...
+ GAB: BIN = ../../../bin/unres/MD/unres_ifort_MP...
+ E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNR...
+ E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort...
+ ++++ End of compile info ++++
+ Start reading THETA_PDB
+ End reading THETA_PDB
+
+Potential is GB , exponents are 6 12
+
+Disulfide bridge parameters:
+S-S bridge energy: -5.50
+d0cm: 3.78 akcm: 15.10
+akth: 11.00 akct: 12.00
+v1ss: -1.08 v2ss: 7.61 v3ss: 13.70
+ MPI: node= 0 iseed(4)= 0 0 -46
+ -45086
+ ran_num 6.422640197456531E-013
+RMSDBC = 3.0
+RMSDBC1 = 0.5
+RMSDBC1MAX = 1.5
+DRMS = 0.1
+RMSDBCM = 3.0
+Time limit (min): 960.0
+ RESCALE_MODE 1
+Library routine used to diagonalize matrices.
+
+=========================== Parameters of the MD run ===========================
+
+The units are:
+positions: angstrom, time: 48.9 fs
+velocity: angstrom/(48.9 fs), acceleration: angstrom/(48.9 fs)**2
+energy: kcal/mol, temperature: K
+
+ Number of time steps: 200000
+ Initial time step of numerical integration: 0.10000 natural units
+ 4.89000 fs
+A-MTS algorithm used; initial time step for fast-varying short-range forces split into 1 steps.
+Short-range force cutoff 2.00 lambda 0.30
+Maximum acceleration threshold to reduce the time step/increase split number:**********
+Maximum predicted energy drift to reduce the timestep/increase split number: 10.00000
+ Maximum velocity threshold to reduce velocities: 20.00000
+ Frequency of property output: 20000
+ Frequency of coordinate output: 20000
+Berendsen bath calculation
+ Temperature: 300.00000
+ Coupling constant (tau): 1.00000
+Momenta will be reset at zero every 1000 steps
+Velocities will be reset at random every 1000 steps
+
+============================== End of MD run setup =============================
+
+ REMD setup
+ NREP= 16
+ NSTEX= 20000
+ SYNC= T
+ NSYN= 20000
+ TRAJCACHE= 1
+ tlist 2.00000000000000 2.00000000000000 2.00000000000000
+ 2.00000000000000 2.00000000000000 2.00000000000000
+ 2.00000000000000 2.00000000000000 2.00000000000000
+ 2.00000000000000 2.00000000000000 2.00000000000000
+ 2.00000000000000 2.00000000000000 2.00000000000000
+ 2.00000000000000
+ mlist 250 260 270 280 290 300
+ 310 320 330 340 350 360
+ 370 380 390 400
+ Total number of replicas 5200
+
+============================== End of REMD run setup =============================
+
+
+Energy-term weights (unscaled):
+
+WSCC= 1.000000 (SC-SC)
+WSCP= 1.233150 (SC-p)
+WELEC= 0.844760 (p-p electr)
+WVDWPP= 0.231730 (p-p VDW)
+WBOND= 1.000000 (stretching)
+WANG= 0.629540 (bending)
+WSCLOC= 0.105540 (SC local)
+WTOR= 1.843160 (torsional)
+WTORD= 1.265710 (double torsional)
+WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
+WEL_LOC= 0.373570 (multi-body 3-rd order)
+WCORR4= 0.192120 (multi-body 4th order)
+WCORR5= 0.000000 (multi-body 5th order)
+WCORR6= 0.000000 (multi-body 6th order)
+WSCCOR= 0.000000 (back-scloc correlation)
+WTURN3= 1.403230 (turns, 3rd order)
+WTURN4= 0.646730 (turns, 4th order)
+WTURN6= 0.000000 (turns, 6th order)
+
+Hydrogen-bonding correlation between contact pairs of peptide groups
+
+Scaling factor of 1,4 SC-p interactions: 0.400
+General scaling factor of SC-p interactions: 1.000
+
+Energy-term weights (scaled):
+
+WSCC= 1.000000 (SC-SC)
+WSCP= 1.233150 (SC-p)
+WELEC= 0.844760 (p-p electr)
+WVDWPP= 0.231730 (p-p VDW)
+WBOND= 1.000000 (stretching)
+WANG= 0.629540 (bending)
+WSCLOC= 0.105540 (SC local)
+WTOR= 1.843160 (torsional)
+WTORD= 1.265710 (double torsional)
+WSTRAIN= 1.000000 (SS bridges & dist. cnstr.)
+WEL_LOC= 0.373570 (multi-body 3-rd order)
+WCORR4= 0.192120 (multi-body 4th order)
+WCORR5= 0.000000 (multi-body 5th order)
+WCORR6= 0.000000 (multi-body 6th order)
+WSCCOR= 0.000000 (back-scloc correlatkion)
+WTURN3= 1.403230 (turns, 3rd order)
+WTURN4= 0.646730 (turns, 4th order)
+WTURN6= 0.000000 (turns, 6th order)
+ Reference temperature for weights calculation: 300.000000000000
+ Parameters of the SS-bond potential:
+ D0CM 3.78000000000000 AKCM 15.1000000000000 AKTH
+ 11.0000000000000 AKCT 12.0000000000000
+ V1SS -1.08000000000000 V2SS 7.61000000000000 V3SS
+ 13.7000000000000
+ EBR -5.50000000000000
+PDB data will be read from file 1L2Y.pdb
+ Nres: 21
+Backbone and SC coordinates as read from the PDB
+ 1 21 D -9.841 4.399 -5.051 -9.841 4.399 -5.051
+ 2 14 ASN -8.608 3.135 -1.618 -10.407 3.153 -2.437
+ 3 5 LEU -4.923 4.002 -2.452 -4.618 6.091 -1.850
+ 4 8 TYR -3.690 2.738 0.981 -1.959 3.143 3.797
+ 5 4 ILE -5.857 -0.449 0.613 -7.484 -0.369 1.074
+ 6 13 GLN -4.122 -1.167 -2.743 -5.089 -1.450 -4.853
+ 7 7 TRP -0.716 -0.631 -0.993 1.727 0.440 1.450
+ 8 5 LEU -1.641 -2.932 1.963 -2.244 -2.097 3.799
+ 9 19 LYS -3.024 -5.791 -0.269 -3.820 -5.527 -3.146
+ 10 16 ASP 0.466 -6.016 -1.905 0.653 -5.125 -3.676
+ 11 10 GLY 2.060 -6.618 1.593 2.060 -6.618 1.593
+ 12 10 GLY 2.626 -2.967 2.723 2.626 -2.967 2.723
+ 13 20 PRO 6.333 -2.533 3.806 5.724 -2.372 5.058
+ 14 12 SER 7.049 -6.179 2.704 6.757 -6.938 3.675
+ 15 12 SER 6.389 -5.315 -1.015 5.245 -5.350 -1.546
+ 16 10 GLY 9.451 -3.116 -1.870 9.451 -3.116 -1.870
+ 17 18 ARG 7.289 0.084 -2.054 5.225 -1.826 -3.986
+ 18 20 PRO 6.782 3.088 0.345 7.458 3.741 -0.688
+ 19 20 PRO 3.287 4.031 1.686 4.025 4.206 2.856
+ 20 20 PRO 1.185 6.543 -0.353 0.358 5.421 -0.430
+ 21 12 SER 0.852 10.027 1.285 1.151 10.636 1.488
+ 22 21 D -1.250 12.539 -0.754 -1.250 12.539 -0.754
+nsup= 20 nstart_sup= 2
+ ITEL
+ 1 21 0
+ 2 14 1
+ 3 5 1
+ 4 8 1
+ 5 4 1
+ 6 13 1
+ 7 7 1
+ 8 5 1
+ 9 19 1
+ 10 16 1
+ 11 10 1
+ 12 10 2
+ 13 20 1
+ 14 12 1
+ 15 12 1
+ 16 10 1
+ 17 18 2
+ 18 20 2
+ 19 20 2
+ 20 20 1
+ 21 12 0
+ ns= 0 iss:
+Boundaries in phi angle sampling:
+D 1 -180.0 180.0
+ASN 2 -180.0 180.0
+LEU 3 -180.0 180.0
+TYR 4 -180.0 180.0
+ILE 5 -180.0 180.0
+GLN 6 -180.0 180.0
+TRP 7 -180.0 180.0
+LEU 8 -180.0 180.0
+LYS 9 -180.0 180.0
+ASP 10 -180.0 180.0
+GLY 11 -180.0 180.0
+GLY 12 -180.0 180.0
+PRO 13 -180.0 180.0
+SER 14 -180.0 180.0
+SER 15 -180.0 180.0
+GLY 16 -180.0 180.0
+ARG 17 -180.0 180.0
+PRO 18 -180.0 180.0
+PRO 19 -180.0 180.0
+PRO 20 -180.0 180.0
+SER 21 -180.0 180.0
+D 22 -180.0 180.0
+nsup= 20
+ nsup= 20 nstart_sup= 2 nstart_seq= 2
+ NZ_START= 2 NZ_END= 21
+ IZ_SC= 0
+ Contact order: 0.308441558441558
+ Shifting contacts: 2 2
+ 1 ILE 5 ASN 2
+ 2 TRP 7 TYR 4
+ 3 LEU 8 TYR 4
+ 4 LEU 8 ILE 5
+ 5 LYS 9 GLN 6
+ 6 GLY 12 TRP 7
+ 7 GLY 12 LEU 8
+ 8 SER 14 GLY 11
+ 9 SER 15 ASP 10
+ 10 SER 15 GLY 11
+ 11 PRO 19 TRP 7
+ 12 PRO 20 LEU 3
+ 13 PRO 20 TYR 4
+ 14 PRO 20 TRP 7
+Extended chain initial geometry.
+
+Geometry of the virtual chain.
+ Res d Theta Gamma Dsc Alpha Beta
+D 1 0.000 0.000 0.000 0.000 0.000 0.000
+ASN 2 3.800 0.000 0.000 1.684 110.000 -120.000
+LEU 3 3.800 90.000 0.000 1.939 110.000 -120.000
+TYR 4 3.800 90.000 180.000 2.484 110.000 -120.000
+ILE 5 3.800 90.000 180.000 1.776 110.000 -120.000
+GLN 6 3.800 90.000 180.000 2.240 110.000 -120.000
+TRP 7 3.800 90.000 180.000 2.605 110.000 -120.000
+LEU 8 3.800 90.000 180.000 1.939 110.000 -120.000
+LYS 9 3.800 90.000 180.000 2.541 110.000 -120.000
+ASP 10 3.800 90.000 180.000 1.709 110.000 -120.000
+GLY 11 3.800 90.000 180.000 0.000 110.000 -120.000
+GLY 12 3.800 90.000 180.000 0.000 110.000 -120.000
+PRO 13 3.800 90.000 180.000 1.345 110.000 -120.000
+SER 14 3.800 90.000 180.000 1.150 110.000 -120.000
+SER 15 3.800 90.000 180.000 1.150 110.000 -120.000
+GLY 16 3.800 90.000 180.000 0.000 110.000 -120.000
+ARG 17 3.800 90.000 180.000 3.020 110.000 -120.000
+PRO 18 3.800 90.000 180.000 1.345 110.000 -120.000
+PRO 19 3.800 90.000 180.000 1.345 110.000 -120.000
+PRO 20 3.800 90.000 180.000 1.345 110.000 -120.000
+SER 21 3.800 90.000 180.000 1.150 110.000 -120.000
+D 22 3.800 90.000 180.000 0.000 0.000 0.000
+
+
+********************************************************************************
+ Processor 0: end reading molecular data.
+********************************************************************************
+
+
+Replica exchange molecular dynamics (REMD) calculation.
+
+********************************************************************************
+
+ Calling chainbuild
+ Calling REMD
+ MREMD 32 time before 2.734375000000000E-002
+ NREP= 16
+ i2rep 1 1 1 1 1 1 1 1 1 1
+ 1 1 1 1 1 1 1 1 1 1 1
+ 1 1 1 1 1 1 1 1 1 1 1
+ i2set 8 8 8 8 8 8 8 8 8 8
+ 8 8 8 8 8 8 8 8 8 8 8
+ 8 8 8 8 8 8 8 8 8 8 8
+ i,j,il,il1,i_index(i,j,il,il1)
+ifirst 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100
+ e\0 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201
+ Ê\0 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250
+ nupa 1: 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350
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+ nupa 23: 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350
+ _\ 1 352a 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453
+ Æ\ 1 455È 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510
+ndowna 23:
+ nupa 24: 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350
+ _\ 1 352a 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453
+ Æ\ 1 455È 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510
+ndowna 24:
+ nupa 25: 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350
+ _\ 1 352a 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453
+ Æ\ 1 455È 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510
+ndowna 25:
+ nupa 26: 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350
+ _\ 1 352a 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453
+ Æ\ 1 455È 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510
+ndowna 26:
+ nupa 27: 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350
+ _\ 1 352a 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453
+ Æ\ 1 455È 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510
+ndowna 27:
+ nupa 28: 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350
+ _\ 1 352a 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453
+ Æ\ 1 455È 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510
+ndowna 28:
+ nupa 29: 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350
+ _\ 1 352a 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453
+ Æ\ 1 455È 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510
+ndowna 29:
+ nupa 30: 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350
+ _\ 1 352a 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453
+ Æ\ 1 455È 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510
+ndowna 30:
+ nupa 31: 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350
+ _\ 1 352a 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453
+ Æ\ 1 455È 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510
+ndowna 31:
+ nupa 32: 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350
+ _\ 1 352a 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453
+ Æ\ 1 455È 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510
+ndowna 32:
+ REMD Temperature: 2.00000
+====================MD calculation start====================
+ Initial velocities randomly generated
+ Initial velocities
+ 0 0.00185 0.00513 -0.01480 0.00000 0.00000 0.00000
+ 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
+ 2 -0.02941 -0.01854 -0.00014 -0.00564 -0.00200 0.02023
+ 3 0.02258 0.01686 0.01155 0.02139 0.01233 0.00763
+ 4 0.00885 -0.00975 0.01201 0.00843 -0.00783 0.00268
+ 5 0.00473 -0.00733 0.00680 0.00317 0.00216 -0.01201
+ 6 0.00099 0.01343 -0.01201 -0.00133 0.00947 -0.01348
+ 7 -0.00082 -0.00450 0.00299 -0.01548 0.00525 0.00370
+ 8 -0.00147 0.01097 -0.00368 0.00189 0.00870 0.00304
+ 9 -0.02160 -0.00158 0.00778 -0.01840 -0.01394 -0.00375
+ 10 0.01148 -0.00494 -0.01499 0.01667 -0.01270 -0.01415
+ 11 -0.01155 0.01074 -0.00060 0.00000 0.00000 0.00000
+ 12 0.01612 -0.01981 0.00144 0.00000 0.00000 0.00000
+ 13 -0.01250 0.02287 0.00592 0.00535 0.01210 0.00821
+ 14 0.00907 -0.02608 0.01281 -0.00241 -0.00791 0.00441
+ 15 0.01187 0.00844 -0.01939 -0.01137 0.00649 0.00625
+ 16 -0.00977 0.01205 0.01225 0.00000 0.00000 0.00000
+ 17 -0.00735 -0.01295 -0.01652 -0.00650 -0.00695 -0.00837
+ 18 0.01971 0.00740 0.01147 -0.00169 0.00834 0.00401
+ 19 -0.01172 -0.00590 -0.02379 -0.01013 -0.00560 -0.00243
+ 20 0.02330 0.00737 0.04619 0.00192 0.01331 0.01573
+ 21 0.00000 0.00000 0.00000 -0.01121 -0.00525 -0.01793
+ 22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
+ Calling the zero-angular momentum subroutine
+ vcm right after adjustment:
+ -1.378207892638125E-018 -5.104473676437501E-019 1.518580918740157E-018
+
+
+ alpha-carbon coordinates centroid coordinates
+ X Y Z X Y Z
+D ( 1) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
+ASN( 2) 3.80000 0.00000 0.00000 3.64779 0.96674 1.37044
+LEU( 3) 3.80000 -3.80000 0.00000 2.68687 -3.62474 -1.57795
+TYR( 4) 7.60000 -3.80000 0.00000 7.37548 -2.37399 2.02147
+ILE( 5) 7.60000 -7.60000 0.00000 6.58044 -7.43947 -1.44530
+GLN( 6) 11.40000 -7.60000 0.00000 11.19753 -6.31407 1.82291
+TRP( 7) 11.40000 -11.40000 0.00000 9.90453 -11.16454 -2.11994
+LEU( 8) 15.20000 -11.40000 0.00000 15.02474 -10.28687 1.57795
+LYS( 9) 15.20000 -15.20000 0.00000 13.74127 -14.97033 -2.06786
+ASP( 10) 19.00000 -15.20000 0.00000 18.84553 -14.21890 1.39078
+GLY( 11) 19.00000 -19.00000 0.00000 19.00000 -19.00000 0.00000
+GLY( 12) 22.80000 -19.00000 0.00000 22.80000 -19.00000 0.00000
+PRO( 13) 22.80000 -22.80000 0.00000 22.02787 -22.67843 -1.09456
+SER( 14) 26.60000 -22.80000 0.00000 26.49606 -22.13981 0.93587
+SER( 15) 26.60000 -26.60000 0.00000 25.93981 -26.49606 -0.93587
+GLY( 16) 30.40000 -26.60000 0.00000 30.40000 -26.60000 0.00000
+ARG( 17) 30.40000 -30.40000 0.00000 28.66629 -30.12703 -2.45767
+PRO( 18) 34.20000 -30.40000 0.00000 34.07843 -29.62787 1.09456
+PRO( 19) 34.20000 -34.20000 0.00000 33.42787 -34.07843 -1.09456
+PRO( 20) 38.00000 -34.20000 0.00000 37.87843 -33.42787 1.09456
+SER( 21) 38.00000 -38.00000 0.00000 37.33981 -37.89606 -0.93587
+D ( 22) 41.80000 -38.00000 0.00000 41.80000 -38.00000 0.00000
+
+Geometry of the virtual chain.
+ Res d Theta Gamma Dsc Alpha Beta
+D 1 0.000 0.000 0.000 0.000 0.000 0.000
+ASN 2 3.800 0.000 0.000 1.684 110.000 -120.000
+LEU 3 3.800 90.000 0.000 1.939 110.000 -120.000
+TYR 4 3.800 90.000 180.000 2.484 110.000 -120.000
+ILE 5 3.800 90.000 180.000 1.776 110.000 -120.000
+GLN 6 3.800 90.000 180.000 2.240 110.000 -120.000
+TRP 7 3.800 90.000 180.000 2.605 110.000 -120.000
+LEU 8 3.800 90.000 180.000 1.939 110.000 -120.000
+LYS 9 3.800 90.000 180.000 2.541 110.000 -120.000
+ASP 10 3.800 90.000 180.000 1.709 110.000 -120.000
+GLY 11 3.800 90.000 180.000 0.000 180.000 180.000
+GLY 12 3.800 90.000 180.000 0.000 180.000 180.000
+PRO 13 3.800 90.000 180.000 1.345 110.000 -120.000
+SER 14 3.800 90.000 180.000 1.150 110.000 -120.000
+SER 15 3.800 90.000 180.000 1.150 110.000 -120.000
+GLY 16 3.800 90.000 180.000 0.000 180.000 180.000
+ARG 17 3.800 90.000 180.000 3.020 110.000 -120.000
+PRO 18 3.800 90.000 180.000 1.345 110.000 -120.000
+PRO 19 3.800 90.000 180.000 1.345 110.000 -120.000
+PRO 20 3.800 90.000 180.000 1.345 110.000 -120.000
+SER 21 3.800 90.000 180.000 1.150 110.000 -120.000
+D 22 3.800 90.000 180.000 0.000 180.000 180.000
+ Potential energy and its components
+
+Virtual-chain energies:
+
+EVDW= -1.947821E+01 WEIGHT= 1.000000D+00 (SC-SC)
+EVDW2= 2.387106E+01 WEIGHT= 1.233150D+00 (SC-p)
+EES= -7.520330E+00 WEIGHT= 1.441297D+00 (p-p)
+EVDWPP= -2.624923E+01 WEIGHT= 2.317300D-01 (p-p VDW)
+ESTR= 1.118676E+02 WEIGHT= 1.000000D+00 (stretching)
+EBE= -1.933948E+01 WEIGHT= 6.295400D-01 (bending)
+ESC= 8.868295E+01 WEIGHT= 1.055400D-01 (SC local)
+ETORS= 2.664535E-15 WEIGHT= 3.144728D+00 (torsional)
+ETORSD= -2.547586E+00 WEIGHT= 1.531601D+00 (double torsional)
+EHPB= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.)
+ECORR4= -4.501075E+00 WEIGHT= 2.071013D-01 (multi-body)
+ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body)
+EELLO= 2.197932E+01 WEIGHT= 4.520469D-01 (electrostatic-local)
+ETURN3= -1.258124E+00 WEIGHT= 1.698010D+00 (turns, 3rd order)
+ETURN4= 9.498513E+00 WEIGHT= 6.971612D-01 (turns, 4th order)
+ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order)
+ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr)
+EDIHC= 0.000000E+00 (dihedral angle constraints)
+ESS= 0.000000E+00 (disulfide-bridge intrinsic energy)
+UCONST= 0.000000E+00 (Constraint energy)
+ETOT= 1.116762E+02 (total)
+
+Initial:
+ Kinetic energy 2.10812E-01
+ potential energy 1.11676E+02
+ total energy 1.11887E+02
+
+ maximum acceleration 4.85929E+00
+
+ Setup time 3.125000000000000E-002
+Velocities reset to random values, time 99.90
+Velocities reset to random values, time 199.90
+Velocities reset to random values, time 299.90
+Velocities reset to random values, time 399.90
+Velocities reset to random values, time 499.90
+Velocities reset to random values, time 599.90
+Velocities reset to random values, time 699.90
+Velocities reset to random values, time 799.90
+Velocities reset to random values, time 899.90
+Velocities reset to random values, time 999.90
+Velocities reset to random values, time 1099.90
+Velocities reset to random values, time 1199.90
+Velocities reset to random values, time 1299.90
+Velocities reset to random values, time 1399.90
+Velocities reset to random values, time 1499.90
+Velocities reset to random values, time 1599.90
+Velocities reset to random values, time 1699.90
+Velocities reset to random values, time 1799.90
+Velocities reset to random values, time 1899.90
+Velocities reset to random values, time 1999.90
+ REMD synchro at 20000
+ ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
+ MIN ii_write= 1
+ REMD gather times= 6.60546875000000 0.000000000000000E+000
+ REMD writing rst time= 7.812500000000000E-003
+ REMD writing traj time= 0.000000000000000E+000
+ NREP 16
+ACC 1 2.00000 0.64706 34
+ REMD scatter time= 0.000000000000000E+000
+ REMD exchange time= 7.812500000000000E-003
+Velocities reset to random values, time 2099.90
+Velocities reset to random values, time 2199.90
+Velocities reset to random values, time 2299.90
+Velocities reset to random values, time 2399.90
+Velocities reset to random values, time 2499.90
+Velocities reset to random values, time 2599.90
+Velocities reset to random values, time 2699.90
+Velocities reset to random values, time 2799.90
+Velocities reset to random values, time 2899.90
+Velocities reset to random values, time 2999.90
+Velocities reset to random values, time 3099.90
+Velocities reset to random values, time 3199.90
+Velocities reset to random values, time 3299.90
+Velocities reset to random values, time 3399.90
+Velocities reset to random values, time 3499.90
+Velocities reset to random values, time 3599.90
+Velocities reset to random values, time 3699.90
+Velocities reset to random values, time 3799.90
+Velocities reset to random values, time 3899.90
+Velocities reset to random values, time 3999.90
+ REMD synchro at 40000
+ ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
+ MIN ii_write= 1
+ REMD gather times= 12.4492187500000 0.000000000000000E+000
+ REMD writing rst time= 7.812500000000000E-003
+ REMD writing traj time= 0.000000000000000E+000
+ NREP 16
+ACC 1 2.00000 0.39437 71
+ REMD scatter time= 0.000000000000000E+000
+ REMD exchange time= 7.812500000000000E-003
+Velocities reset to random values, time 4099.90
+Velocities reset to random values, time 4199.90
+Velocities reset to random values, time 4299.90
+Velocities reset to random values, time 4399.90
+Velocities reset to random values, time 4499.90
+Velocities reset to random values, time 4599.90
+Velocities reset to random values, time 4699.90
+Velocities reset to random values, time 4799.90
+Velocities reset to random values, time 4899.90
+Velocities reset to random values, time 4999.90
+Velocities reset to random values, time 5099.90
+Velocities reset to random values, time 5199.90
+Velocities reset to random values, time 5299.90
+Velocities reset to random values, time 5399.90
+Velocities reset to random values, time 5499.90
+Velocities reset to random values, time 5599.90
+Velocities reset to random values, time 5699.90
+Velocities reset to random values, time 5799.90
+Velocities reset to random values, time 5899.90
+Velocities reset to random values, time 5999.90
+ REMD synchro at 60000
+ ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
+ MIN ii_write= 1
+ REMD gather times= 18.3750000000000 0.000000000000000E+000
+ REMD writing rst time= 3.906250000000000E-003
+ REMD writing traj time= 0.000000000000000E+000
+ NREP 16
+ACC 1 2.00000 0.30189 106
+ REMD scatter time= 0.000000000000000E+000
+ REMD exchange time= 3.906250000000000E-003
+Velocities reset to random values, time 6099.90
+Velocities reset to random values, time 6199.90
+Velocities reset to random values, time 6299.90
+Velocities reset to random values, time 6399.90
+Velocities reset to random values, time 6499.90
+Velocities reset to random values, time 6599.90
+Velocities reset to random values, time 6699.90
+Velocities reset to random values, time 6799.90
+Velocities reset to random values, time 6899.90
+Velocities reset to random values, time 6999.90
+Velocities reset to random values, time 7099.90
+Velocities reset to random values, time 7199.90
+Velocities reset to random values, time 7299.90
+Velocities reset to random values, time 7399.90
+Velocities reset to random values, time 7499.90
+Velocities reset to random values, time 7599.90
+Velocities reset to random values, time 7699.90
+Velocities reset to random values, time 7799.90
+Velocities reset to random values, time 7899.90
+Velocities reset to random values, time 7999.90
+ REMD synchro at 80000
+ ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
+ MIN ii_write= 1
+ REMD gather times= 24.7539062500000 0.000000000000000E+000
+ REMD writing rst time= 0.000000000000000E+000
+ REMD writing traj time= 3.906250000000000E-003
+ NREP 16
+ACC 1 2.00000 0.24265 136
+ REMD scatter time= 0.000000000000000E+000
+ REMD exchange time= 3.906250000000000E-003
+Velocities reset to random values, time 8099.90
+Velocities reset to random values, time 8199.90
+Velocities reset to random values, time 8299.90
+Velocities reset to random values, time 8399.90
+Velocities reset to random values, time 8499.90
+Velocities reset to random values, time 8599.90
+Velocities reset to random values, time 8699.90
+Velocities reset to random values, time 8799.90
+Velocities reset to random values, time 8899.90
+Velocities reset to random values, time 8999.90
+Velocities reset to random values, time 9099.90
+Velocities reset to random values, time 9199.90
+Velocities reset to random values, time 9299.90
+Velocities reset to random values, time 9399.90
+Velocities reset to random values, time 9499.90
+Velocities reset to random values, time 9599.90
+Velocities reset to random values, time 9699.90
+Velocities reset to random values, time 9799.90
+Velocities reset to random values, time 9899.90
+Velocities reset to random values, time 9999.90
+ REMD synchro at 100000
+ ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
+ MIN ii_write= 1
+ REMD gather times= 31.7578125000000 0.000000000000000E+000
+ REMD writing rst time= 3.906250000000000E-003
+ REMD writing traj time= 7.812500000000000E-003
+ NREP 16
+ACC 1 2.00000 0.19318 176
+ REMD scatter time= 0.000000000000000E+000
+ REMD exchange time= 1.171875000000000E-002
+Velocities reset to random values, time 10099.90
+Velocities reset to random values, time 10199.90
+Velocities reset to random values, time 10299.90
+Velocities reset to random values, time 10399.90
+Velocities reset to random values, time 10499.90
+Velocities reset to random values, time 10599.90
+Velocities reset to random values, time 10699.90
+Velocities reset to random values, time 10799.90
+Velocities reset to random values, time 10899.90
+Velocities reset to random values, time 10999.90
+Velocities reset to random values, time 11099.90
+Velocities reset to random values, time 11199.90
+Velocities reset to random values, time 11299.90
+Velocities reset to random values, time 11399.90
+Velocities reset to random values, time 11499.90
+Velocities reset to random values, time 11599.90
+Velocities reset to random values, time 11699.90
+Velocities reset to random values, time 11799.90
+Velocities reset to random values, time 11899.90
+Velocities reset to random values, time 11999.90
+ REMD synchro at 120000
+ ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
+ MIN ii_write= 1
+ REMD gather times= 39.6093750000000 0.000000000000000E+000
+ REMD writing rst time= 3.906250000000000E-003
+ REMD writing traj time= 3.906250000000000E-003
+ NREP 16
+ACC 1 2.00000 0.16425 207
+ REMD scatter time= 0.000000000000000E+000
+ REMD exchange time= 7.812500000000000E-003
+Velocities reset to random values, time 12099.90
+Velocities reset to random values, time 12199.90
+Velocities reset to random values, time 12299.90
+Velocities reset to random values, time 12399.90
+Velocities reset to random values, time 12499.90
+Velocities reset to random values, time 12599.90
+Velocities reset to random values, time 12699.90
+Velocities reset to random values, time 12799.90
+Velocities reset to random values, time 12899.90
+Velocities reset to random values, time 12999.90
+Velocities reset to random values, time 13099.90
+Velocities reset to random values, time 13199.90
+Velocities reset to random values, time 13299.90
+Velocities reset to random values, time 13399.90
+Velocities reset to random values, time 13499.90
+Velocities reset to random values, time 13599.90
+Velocities reset to random values, time 13699.90
+Velocities reset to random values, time 13799.90
+Velocities reset to random values, time 13899.90
+Velocities reset to random values, time 13999.90
+ REMD synchro at 140000
+ ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
+ MIN ii_write= 1
+ REMD gather times= 47.3437500000000 0.000000000000000E+000
+ REMD writing rst time= 3.906250000000000E-003
+ REMD writing traj time= 3.906250000000000E-003
+ NREP 16
+ACC 1 2.00000 0.14167 240
+ REMD scatter time= 0.000000000000000E+000
+ REMD exchange time= 7.812500000000000E-003
+Velocities reset to random values, time 14099.90
+Velocities reset to random values, time 14199.90
+Velocities reset to random values, time 14299.90
+Velocities reset to random values, time 14399.90
+Velocities reset to random values, time 14499.90
+Velocities reset to random values, time 14599.90
+Velocities reset to random values, time 14699.90
+Velocities reset to random values, time 14799.90
+Velocities reset to random values, time 14899.90
+Velocities reset to random values, time 14999.90
+Velocities reset to random values, time 15099.90
+Velocities reset to random values, time 15199.90
+Velocities reset to random values, time 15299.90
+Velocities reset to random values, time 15399.90
+Velocities reset to random values, time 15499.90
+Velocities reset to random values, time 15599.90
+Velocities reset to random values, time 15699.90
+Velocities reset to random values, time 15799.90
+Velocities reset to random values, time 15899.90
+Velocities reset to random values, time 15999.90
+ REMD synchro at 160000
+ ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
+ MIN ii_write= 1
+ REMD gather times= 53.2226562500000 0.000000000000000E+000
+ REMD writing rst time= 3.906250000000000E-003
+ REMD writing traj time= 0.000000000000000E+000
+ NREP 16
+ACC 1 2.00000 0.12454 273
+ REMD scatter time= 0.000000000000000E+000
+ REMD exchange time= 3.906250000000000E-003
+Velocities reset to random values, time 16099.90
+Velocities reset to random values, time 16199.90
+Velocities reset to random values, time 16299.90
+Velocities reset to random values, time 16399.90
+Velocities reset to random values, time 16499.90
+Velocities reset to random values, time 16599.90
+Velocities reset to random values, time 16699.90
+Velocities reset to random values, time 16799.90
+Velocities reset to random values, time 16899.90
+Velocities reset to random values, time 16999.90
+Velocities reset to random values, time 17099.90
+Velocities reset to random values, time 17199.90
+Velocities reset to random values, time 17299.90
+Velocities reset to random values, time 17399.90
+Velocities reset to random values, time 17499.90
+Velocities reset to random values, time 17599.90
+Velocities reset to random values, time 17699.90
+Velocities reset to random values, time 17799.90
+Velocities reset to random values, time 17899.90
+Velocities reset to random values, time 17999.90
+ REMD synchro at 180000
+ ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
+ MIN ii_write= 1
+ REMD gather times= 59.0664062500000 0.000000000000000E+000
+ REMD writing rst time= 3.906250000000000E-003
+ REMD writing traj time= 0.000000000000000E+000
+ NREP 16
+ACC 1 2.00000 0.11184 304
+ REMD scatter time= 0.000000000000000E+000
+ REMD exchange time= 3.906250000000000E-003
+Velocities reset to random values, time 18099.90
+Velocities reset to random values, time 18199.90
+Velocities reset to random values, time 18299.90
+Velocities reset to random values, time 18399.90
+Velocities reset to random values, time 18499.90
+Velocities reset to random values, time 18599.90
+Velocities reset to random values, time 18699.90
+Velocities reset to random values, time 18799.90
+Velocities reset to random values, time 18899.90
+Velocities reset to random values, time 18999.90
+Velocities reset to random values, time 19099.90
+Velocities reset to random values, time 19199.90
+Velocities reset to random values, time 19299.90
+Velocities reset to random values, time 19399.90
+Velocities reset to random values, time 19499.90
+Velocities reset to random values, time 19599.90
+Velocities reset to random values, time 19699.90
+Velocities reset to random values, time 19799.90
+Velocities reset to random values, time 19899.90
+Velocities reset to random values, time 19999.90
+ REMD synchro at 200000
+ ntwx_cache 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
+ MIN ii_write= 1
+ writing restart at the end of run
+
+
+=================================== Timing ===================================
+
+ MD calculations setup: 3.90625E-03
+ Energy & gradient evaluation: 5.57773E+01
+ Stochastic MD setup: 0.00000E+00
+ Stochastic MD step setup: 0.00000E+00
+ MD steps: 6.50742E+01
+
+
+============================ End of MD calculation ===========================
+CG processor 0 is finishing work.
+ Total wall clock time 65.1054687500000 sec
--- /dev/null
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--- /dev/null
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--- /dev/null
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--- /dev/null
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--- /dev/null
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--- /dev/null
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--- /dev/null
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--- /dev/null
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--- /dev/null
+ 0 0.00 0.235 111.676 111.911 12.87 0.000 NaN NaN 4.859 2.128 2.000 15.552 8
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--- /dev/null
+ 0 0.00 0.182 111.676 111.858 12.87 0.000 NaN NaN 4.859 1.651 2.000 15.552 9
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+ 200000 20000.00 0.000 -27.207 -27.207 12.97 0.000 NaN NaN 0.000 0.000 0.000 16.243 9
--- /dev/null
+ 0 0.00 0.234 111.676 111.910 12.87 0.000 NaN NaN 4.859 2.121 2.000 15.552 10
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--- /dev/null
+ 0 0.00 0.244 111.676 111.920 12.87 0.000 NaN NaN 4.859 2.216 2.000 15.552 11
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+ 200000 20000.00 0.000 -27.207 -27.207 12.97 0.000 NaN NaN 0.000 0.000 0.000 16.245 11
--- /dev/null
+ 0 0.00 0.149 111.676 111.825 12.87 0.000 NaN NaN 4.859 1.352 2.000 15.552 12
+ 20000 2000.00 0.262 -26.900 -26.637 13.17 0.000 NaN NaN 0.018 2.381 2.000 16.365 12
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--- /dev/null
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--- /dev/null
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+ 140000 14000.00 0.000 -27.206 -27.206 12.97 0.000 NaN NaN 0.000 0.000 0.000 16.247 30
+ 160000 16000.00 0.000 -27.207 -27.207 12.97 0.000 NaN NaN 0.000 0.000 0.000 16.246 30
+ 180000 18000.00 0.000 -27.208 -27.208 12.97 0.000 NaN NaN 0.000 0.000 0.000 16.245 30
+ 200000 20000.00 0.000 -27.209 -27.209 12.96 0.000 NaN NaN 0.000 0.000 0.000 16.243 30
--- /dev/null
+ 0 0.00 0.173 111.676 111.849 12.87 0.000 NaN NaN 4.859 1.568 2.000 15.552 31
+ 20000 2000.00 0.209 -26.884 -26.675 13.15 0.000 NaN NaN 0.016 1.894 2.000 16.377 31
+ 40000 4000.00 0.180 -26.937 -26.757 12.98 0.000 NaN NaN 0.012 1.637 2.000 16.282 31
+ 60000 6000.00 0.238 -26.893 -26.655 12.87 0.000 NaN NaN 0.019 2.155 2.000 16.229 31
+ 80000 8000.00 0.202 -26.946 -26.743 12.79 0.000 NaN NaN 0.029 1.836 2.000 16.231 31
+ 100000 10000.00 0.224 -27.103 -26.879 12.17 0.000 NaN NaN 0.032 2.031 2.000 15.841 31
+ 120000 12000.00 0.000 -27.384 -27.384 12.14 0.000 NaN NaN 0.000 0.000 0.000 15.817 31
+ 140000 14000.00 0.000 -27.387 -27.387 12.13 0.000 NaN NaN 0.000 0.000 0.000 15.814 31
+ 160000 16000.00 0.000 -27.389 -27.389 12.13 0.000 NaN NaN 0.000 0.000 0.000 15.811 31
+ 180000 18000.00 0.000 -27.391 -27.391 12.12 0.000 NaN NaN 0.000 0.000 0.000 15.807 31
+ 200000 20000.00 0.000 -27.393 -27.393 12.11 0.000 NaN NaN 0.000 0.000 0.000 15.803 31
--- /dev/null
+REMARK Structure 2 ENERGY -2.68660E+01
+ATOM 2 CA ASN A 2 2.427 0.587 2.293
+ATOM 3 CB ASN A 2 3.358 0.382 4.067
+ATOM 5 CA LEU A 3 2.898 -3.100 1.561
+ATOM 6 CB LEU A 3 2.770 -4.630 0.158
+ATOM 8 CA TYR A 4 6.659 -3.373 1.172
+ATOM 9 CB TYR A 4 7.128 -0.528 2.890
+ATOM 11 CA ILE A 5 6.752 -7.156 0.518
+ATOM 12 CB ILE A 5 5.895 -8.692 -0.220
+ATOM 14 CA GLN A 6 10.545 -7.410 0.002
+ATOM 15 CB GLN A 6 10.872 -5.440 1.357
+ATOM 17 CA TRP A 7 10.393 -11.209 -0.438
+ATOM 18 CB TRP A 7 7.510 -13.457 -0.840
+ATOM 20 CA LEU A 8 14.110 -11.549 -1.145
+ATOM 21 CB LEU A 8 14.501 -9.671 -0.323
+ATOM 23 CA LYS A 9 14.035 -15.370 -1.366
+ATOM 24 CB LYS A 9 11.810 -14.855 -2.816
+ATOM 26 CA ASP A 10 17.716 -15.670 -2.396
+ATOM 27 CB ASP A 10 18.658 -14.530 -1.002
+ATOM 29 CA GLY A 11 17.688 -19.507 -2.338
+ATOM 31 CA GLY A 12 21.265 -20.392 -3.364
+ATOM 33 CA PRO A 13 21.931 -24.168 -3.004
+ATOM 34 CB PRO A 13 21.431 -24.169 -4.336
+ATOM 36 CA SER A 14 25.307 -25.040 -1.480
+ATOM 37 CB SER A 14 25.676 -23.811 -1.236
+ATOM 39 CA SER A 15 27.059 -28.044 0.092
+ATOM 40 CB SER A 15 26.746 -29.152 -0.530
+ATOM 42 CA GLY A 16 30.563 -26.604 0.619
+ATOM 44 CA ARG A 17 32.437 -29.530 2.212
+ATOM 45 CB ARG A 17 30.379 -31.117 -0.019
+ATOM 47 CA PRO A 18 36.190 -29.790 2.816
+ATOM 48 CB PRO A 18 35.726 -30.384 4.025
+ATOM 50 CA PRO A 19 37.034 -31.252 -0.646
+ATOM 51 CB PRO A 19 36.403 -30.061 -1.096
+ATOM 53 CA PRO A 20 40.570 -32.307 0.483
+ATOM 54 CB PRO A 20 39.815 -32.862 1.555
+ATOM 56 CA SER A 21 42.118 -33.270 -2.863
+ATOM 57 CB SER A 21 41.211 -32.725 -3.627
+TER
+CONECT 2 5 3
+CONECT 5 8 6
+CONECT 8 11 9
+CONECT 11 14 12
+CONECT 14 17 15
+CONECT 17 20 18
+CONECT 20 23 21
+CONECT 23 26 24
+CONECT 26 29 27
+CONECT 29 31
+CONECT 31 33
+CONECT 33 36 34
+CONECT 36 39 37
+CONECT 39 42 40
+CONECT 42 44
+CONECT 44 47 45
+CONECT 47 50 48
+CONECT 50 53 51
+CONECT 53 56 54
+CONECT 56 57
+ENDMDL
+REMARK Structure 34 ENERGY -2.68773E+01
+ATOM 2 CA ASN A 2 1.757 -0.043 1.860
+ATOM 3 CB ASN A 2 2.837 -0.029 3.558
+ATOM 5 CA LEU A 3 2.290 -3.814 1.734
+ATOM 6 CB LEU A 3 2.068 -5.571 0.645
+ATOM 8 CA TYR A 4 5.998 -4.125 0.953
+ATOM 9 CB TYR A 4 6.638 -1.081 2.213
+ATOM 11 CA ILE A 5 6.114 -7.959 0.914
+ATOM 12 CB ILE A 5 5.281 -9.593 0.398
+ATOM 14 CA GLN A 6 9.818 -8.259 0.003
+ATOM 15 CB GLN A 6 10.179 -6.054 0.937
+ATOM 17 CA TRP A 7 9.816 -12.107 0.076
+ATOM 18 CB TRP A 7 6.957 -14.424 0.072
+ATOM 20 CA LEU A 8 13.451 -12.327 -1.032
+ATOM 21 CB LEU A 8 13.792 -10.339 -0.493
+ATOM 23 CA LYS A 9 13.721 -16.155 -0.912
+ATOM 24 CB LYS A 9 11.266 -16.066 -2.043
+ATOM 26 CA ASP A 10 17.287 -16.310 -2.357
+ATOM 27 CB ASP A 10 18.506 -15.306 -1.089
+ATOM 29 CA GLY A 11 17.524 -20.123 -2.085
+ATOM 31 CA GLY A 12 21.040 -20.727 -3.500
+ATOM 33 CA PRO A 13 21.955 -24.438 -2.961
+ATOM 34 CB PRO A 13 21.352 -24.528 -4.244
+ATOM 36 CA SER A 14 25.504 -24.763 -1.642
+ATOM 37 CB SER A 14 25.679 -23.470 -1.536
+ATOM 39 CA SER A 15 27.765 -27.377 -0.001
+ATOM 40 CB SER A 15 27.624 -28.612 -0.425
+ATOM 42 CA GLY A 16 31.124 -25.557 0.301
+ATOM 44 CA ARG A 17 33.346 -28.182 1.966
+ATOM 45 CB ARG A 17 31.387 -30.307 0.144
+ATOM 47 CA PRO A 18 37.118 -28.175 2.496
+ATOM 48 CB PRO A 18 36.707 -28.830 3.689
+ATOM 50 CA PRO A 19 37.981 -29.615 -0.960
+ATOM 51 CB PRO A 19 37.314 -28.436 -1.398
+ATOM 53 CA PRO A 20 41.614 -30.432 0.102
+ATOM 54 CB PRO A 20 40.901 -31.037 1.169
+ATOM 56 CA SER A 21 43.205 -31.310 -3.239
+ATOM 57 CB SER A 21 42.318 -30.769 -4.040
+TER
+CONECT 2 5 3
+CONECT 5 8 6
+CONECT 8 11 9
+CONECT 11 14 12
+CONECT 14 17 15
+CONECT 17 20 18
+CONECT 20 23 21
+CONECT 23 26 24
+CONECT 26 29 27
+CONECT 29 31
+CONECT 31 33
+CONECT 33 36 34
+CONECT 36 39 37
+CONECT 39 42 40
+CONECT 42 44
+CONECT 44 47 45
+CONECT 47 50 48
+CONECT 50 53 51
+CONECT 53 56 54
+CONECT 56 57
+ENDMDL
+REMARK Structure 66 ENERGY -2.68878E+01
+ATOM 2 CA ASN A 2 0.876 -1.054 1.390
+ATOM 3 CB ASN A 2 1.959 -0.921 3.084
+ATOM 5 CA LEU A 3 1.512 -4.787 1.634
+ATOM 6 CB LEU A 3 1.319 -6.615 0.673
+ATOM 8 CA TYR A 4 5.217 -4.962 0.790
+ATOM 9 CB TYR A 4 5.770 -1.848 1.928
+ATOM 11 CA ILE A 5 5.509 -8.770 1.070
+ATOM 12 CB ILE A 5 4.751 -10.481 0.718
+ATOM 14 CA GLN A 6 9.164 -8.914 -0.027
+ATOM 15 CB GLN A 6 9.365 -6.580 0.556
+ATOM 17 CA TRP A 7 9.340 -12.721 0.384
+ATOM 18 CB TRP A 7 6.674 -15.246 0.529
+ATOM 20 CA LEU A 8 12.891 -12.779 -0.971
+ATOM 21 CB LEU A 8 13.102 -10.726 -0.669
+ATOM 23 CA LYS A 9 13.387 -16.566 -0.568
+ATOM 24 CB LYS A 9 10.932 -16.699 -1.690
+ATOM 26 CA ASP A 10 16.855 -16.740 -2.235
+ATOM 27 CB ASP A 10 18.144 -15.559 -1.212
+ATOM 29 CA GLY A 11 17.356 -20.495 -1.554
+ATOM 31 CA GLY A 12 20.839 -21.025 -3.082
+ATOM 33 CA PRO A 13 22.222 -24.559 -2.375
+ATOM 34 CB PRO A 13 21.594 -24.812 -3.620
+ATOM 36 CA SER A 14 25.875 -24.643 -1.247
+ATOM 37 CB SER A 14 26.064 -23.355 -1.109
+ATOM 39 CA SER A 15 28.456 -26.977 0.339
+ATOM 40 CB SER A 15 28.396 -28.210 -0.100
+ATOM 42 CA GLY A 16 31.651 -24.880 0.282
+ATOM 44 CA ARG A 17 34.287 -27.162 1.875
+ATOM 45 CB ARG A 17 32.340 -29.409 0.182
+ATOM 47 CA PRO A 18 38.060 -26.736 2.090
+ATOM 48 CB PRO A 18 37.833 -27.342 3.355
+ATOM 50 CA PRO A 19 38.853 -28.265 -1.358
+ATOM 51 CB PRO A 19 38.061 -27.173 -1.816
+ATOM 53 CA PRO A 20 42.617 -28.655 -0.578
+ATOM 54 CB PRO A 20 42.037 -29.261 0.568
+ATOM 56 CA SER A 21 44.209 -29.587 -3.905
+ATOM 57 CB SER A 21 43.367 -29.046 -4.760
+TER
+CONECT 2 5 3
+CONECT 5 8 6
+CONECT 8 11 9
+CONECT 11 14 12
+CONECT 14 17 15
+CONECT 17 20 18
+CONECT 20 23 21
+CONECT 23 26 24
+CONECT 26 29 27
+CONECT 29 31
+CONECT 31 33
+CONECT 33 36 34
+CONECT 36 39 37
+CONECT 39 42 40
+CONECT 42 44
+CONECT 44 47 45
+CONECT 47 50 48
+CONECT 50 53 51
+CONECT 53 56 54
+CONECT 56 57
+ENDMDL
+REMARK Structure 98 ENERGY -2.72450E+01
+ATOM 2 CA ASN A 2 1.090 -1.087 1.417
+ATOM 3 CB ASN A 2 2.148 -0.921 3.115
+ATOM 5 CA LEU A 3 1.643 -4.837 1.657
+ATOM 6 CB LEU A 3 1.435 -6.671 0.694
+ATOM 8 CA TYR A 4 5.309 -5.070 0.701
+ATOM 9 CB TYR A 4 5.922 -1.996 1.895
+ATOM 11 CA ILE A 5 5.583 -8.880 1.021
+ATOM 12 CB ILE A 5 4.833 -10.603 0.697
+ATOM 14 CA GLN A 6 9.238 -9.029 -0.116
+ATOM 15 CB GLN A 6 9.488 -6.708 0.527
+ATOM 17 CA TRP A 7 9.437 -12.835 0.315
+ATOM 18 CB TRP A 7 6.791 -15.386 0.453
+ATOM 20 CA LEU A 8 13.006 -12.900 -1.015
+ATOM 21 CB LEU A 8 13.198 -10.854 -0.656
+ATOM 23 CA LYS A 9 13.453 -16.682 -0.535
+ATOM 24 CB LYS A 9 10.992 -16.795 -1.649
+ATOM 26 CA ASP A 10 16.933 -16.745 -2.155
+ATOM 27 CB ASP A 10 17.695 -15.033 -1.373
+ATOM 29 CA GLY A 11 17.472 -20.490 -1.520
+ATOM 31 CA GLY A 12 20.958 -20.990 -3.034
+ATOM 33 CA PRO A 13 22.286 -24.527 -2.258
+ATOM 34 CB PRO A 13 21.654 -24.803 -3.501
+ATOM 36 CA SER A 14 25.915 -24.563 -1.119
+ATOM 37 CB SER A 14 26.036 -23.262 -1.018
+ATOM 39 CA SER A 15 28.379 -26.995 0.478
+ATOM 40 CB SER A 15 28.272 -28.219 0.023
+ATOM 42 CA GLY A 16 31.571 -24.875 0.465
+ATOM 44 CA ARG A 17 34.170 -27.238 1.970
+ATOM 45 CB ARG A 17 32.240 -29.338 0.073
+ATOM 47 CA PRO A 18 37.940 -26.735 2.153
+ATOM 48 CB PRO A 18 37.738 -27.396 3.396
+ATOM 50 CA PRO A 19 38.652 -28.116 -1.367
+ATOM 51 CB PRO A 19 37.778 -27.059 -1.753
+ATOM 53 CA PRO A 20 42.438 -28.440 -0.670
+ATOM 54 CB PRO A 20 41.918 -29.103 0.475
+ATOM 56 CA SER A 21 43.873 -29.216 -4.105
+ATOM 57 CB SER A 21 43.012 -28.623 -4.894
+TER
+CONECT 2 5 3
+CONECT 5 8 6
+CONECT 8 11 9
+CONECT 11 14 12
+CONECT 14 17 15
+CONECT 17 20 18
+CONECT 20 23 21
+CONECT 23 26 24
+CONECT 26 29 27
+CONECT 29 31
+CONECT 31 33
+CONECT 33 36 34
+CONECT 36 39 37
+CONECT 39 42 40
+CONECT 42 44
+CONECT 44 47 45
+CONECT 47 50 48
+CONECT 50 53 51
+CONECT 53 56 54
+CONECT 56 57
+ENDMDL
+REMARK Structure 130 ENERGY -2.72471E+01
+ATOM 2 CA ASN A 2 1.124 -1.085 1.418
+ATOM 3 CB ASN A 2 2.184 -0.924 3.115
+ATOM 5 CA LEU A 3 1.670 -4.837 1.651
+ATOM 6 CB LEU A 3 1.458 -6.667 0.683
+ATOM 8 CA TYR A 4 5.337 -5.079 0.701
+ATOM 9 CB TYR A 4 5.960 -2.010 1.903
+ATOM 11 CA ILE A 5 5.597 -8.891 1.015
+ATOM 12 CB ILE A 5 4.843 -10.611 0.686
+ATOM 14 CA GLN A 6 9.253 -9.053 -0.115
+ATOM 15 CB GLN A 6 9.510 -6.734 0.535
+ATOM 17 CA TRP A 7 9.434 -12.860 0.311
+ATOM 18 CB TRP A 7 6.782 -15.404 0.437
+ATOM 20 CA LEU A 8 13.006 -12.937 -1.011
+ATOM 21 CB LEU A 8 13.205 -10.893 -0.647
+ATOM 23 CA LYS A 9 13.436 -16.723 -0.536
+ATOM 24 CB LYS A 9 10.978 -16.824 -1.658
+ATOM 26 CA ASP A 10 16.919 -16.793 -2.149
+ATOM 27 CB ASP A 10 17.679 -15.081 -1.365
+ATOM 29 CA GLY A 11 17.446 -20.541 -1.521
+ATOM 31 CA GLY A 12 20.935 -21.042 -3.029
+ATOM 33 CA PRO A 13 22.263 -24.581 -2.262
+ATOM 34 CB PRO A 13 21.634 -24.852 -3.507
+ATOM 36 CA SER A 14 25.888 -24.609 -1.114
+ATOM 37 CB SER A 14 26.005 -23.308 -1.009
+ATOM 39 CA SER A 15 28.365 -27.030 0.481
+ATOM 40 CB SER A 15 28.269 -28.253 0.021
+ATOM 42 CA GLY A 16 31.539 -24.883 0.481
+ATOM 44 CA ARG A 17 34.159 -27.228 1.979
+ATOM 45 CB ARG A 17 32.248 -29.335 0.070
+ATOM 47 CA PRO A 18 37.921 -26.675 2.164
+ATOM 48 CB PRO A 18 37.729 -27.346 3.404
+ATOM 50 CA PRO A 19 38.649 -28.026 -1.364
+ATOM 51 CB PRO A 19 37.761 -26.980 -1.744
+ATOM 53 CA PRO A 20 42.441 -28.302 -0.673
+ATOM 54 CB PRO A 20 41.931 -28.979 0.469
+ATOM 56 CA SER A 21 43.884 -29.037 -4.114
+ATOM 57 CB SER A 21 43.022 -28.437 -4.897
+TER
+CONECT 2 5 3
+CONECT 5 8 6
+CONECT 8 11 9
+CONECT 11 14 12
+CONECT 14 17 15
+CONECT 17 20 18
+CONECT 20 23 21
+CONECT 23 26 24
+CONECT 26 29 27
+CONECT 29 31
+CONECT 31 33
+CONECT 33 36 34
+CONECT 36 39 37
+CONECT 39 42 40
+CONECT 42 44
+CONECT 44 47 45
+CONECT 47 50 48
+CONECT 50 53 51
+CONECT 53 56 54
+CONECT 56 57
+ENDMDL
+REMARK Structure 162 ENERGY -2.72486E+01
+ATOM 2 CA ASN A 2 1.144 -1.092 1.420
+ATOM 3 CB ASN A 2 2.204 -0.934 3.117
+ATOM 5 CA LEU A 3 1.685 -4.844 1.649
+ATOM 6 CB LEU A 3 1.470 -6.673 0.678
+ATOM 8 CA TYR A 4 5.352 -5.093 0.701
+ATOM 9 CB TYR A 4 5.980 -2.027 1.907
+ATOM 11 CA ILE A 5 5.603 -8.905 1.012
+ATOM 12 CB ILE A 5 4.846 -10.624 0.680
+ATOM 14 CA GLN A 6 9.261 -9.076 -0.115
+ATOM 15 CB GLN A 6 9.523 -6.759 0.539
+ATOM 17 CA TRP A 7 9.430 -12.885 0.308
+ATOM 18 CB TRP A 7 6.772 -15.424 0.428
+ATOM 20 CA LEU A 8 13.002 -12.970 -1.011
+ATOM 21 CB LEU A 8 13.206 -10.927 -0.644
+ATOM 23 CA LYS A 9 13.423 -16.757 -0.538
+ATOM 24 CB LYS A 9 10.966 -16.852 -1.663
+ATOM 26 CA ASP A 10 16.907 -16.833 -2.147
+ATOM 27 CB ASP A 10 17.668 -15.122 -1.363
+ATOM 29 CA GLY A 11 17.428 -20.583 -1.520
+ATOM 31 CA GLY A 12 20.918 -21.084 -3.026
+ATOM 33 CA PRO A 13 22.247 -24.623 -2.262
+ATOM 34 CB PRO A 13 21.619 -24.894 -3.509
+ATOM 36 CA SER A 14 25.871 -24.642 -1.110
+ATOM 37 CB SER A 14 25.983 -23.341 -1.004
+ATOM 39 CA SER A 15 28.359 -27.052 0.484
+ATOM 40 CB SER A 15 28.271 -28.274 0.023
+ATOM 42 CA GLY A 16 31.519 -24.883 0.489
+ATOM 44 CA ARG A 17 34.157 -27.209 1.984
+ATOM 45 CB ARG A 17 32.259 -29.330 0.079
+ATOM 47 CA PRO A 18 37.913 -26.613 2.167
+ATOM 48 CB PRO A 18 37.730 -27.289 3.405
+ATOM 50 CA PRO A 19 38.653 -27.948 -1.365
+ATOM 51 CB PRO A 19 37.752 -26.911 -1.741
+ATOM 53 CA PRO A 20 42.448 -28.181 -0.680
+ATOM 54 CB PRO A 20 41.948 -28.867 0.461
+ATOM 56 CA SER A 21 43.896 -28.890 -4.124
+ATOM 57 CB SER A 21 43.034 -28.287 -4.905
+TER
+CONECT 2 5 3
+CONECT 5 8 6
+CONECT 8 11 9
+CONECT 11 14 12
+CONECT 14 17 15
+CONECT 17 20 18
+CONECT 20 23 21
+CONECT 23 26 24
+CONECT 26 29 27
+CONECT 29 31
+CONECT 31 33
+CONECT 33 36 34
+CONECT 36 39 37
+CONECT 39 42 40
+CONECT 42 44
+CONECT 44 47 45
+CONECT 47 50 48
+CONECT 50 53 51
+CONECT 53 56 54
+CONECT 56 57
+ENDMDL
+REMARK Structure 194 ENERGY -2.72498E+01
+ATOM 2 CA ASN A 2 1.154 -1.104 1.420
+ATOM 3 CB ASN A 2 2.216 -0.947 3.116
+ATOM 5 CA LEU A 3 1.693 -4.857 1.647
+ATOM 6 CB LEU A 3 1.475 -6.686 0.676
+ATOM 8 CA TYR A 4 5.359 -5.110 0.700
+ATOM 9 CB TYR A 4 5.991 -2.045 1.907
+ATOM 11 CA ILE A 5 5.605 -8.923 1.010
+ATOM 12 CB ILE A 5 4.846 -10.641 0.678
+ATOM 14 CA GLN A 6 9.262 -9.100 -0.116
+ATOM 15 CB GLN A 6 9.529 -6.784 0.539
+ATOM 17 CA TRP A 7 9.425 -12.909 0.307
+ATOM 18 CB TRP A 7 6.764 -15.444 0.425
+ATOM 20 CA LEU A 8 12.997 -13.001 -1.010
+ATOM 21 CB LEU A 8 13.204 -10.958 -0.643
+ATOM 23 CA LYS A 9 13.412 -16.788 -0.536
+ATOM 24 CB LYS A 9 10.955 -16.880 -1.663
+ATOM 26 CA ASP A 10 16.897 -16.868 -2.144
+ATOM 27 CB ASP A 10 17.657 -15.156 -1.362
+ATOM 29 CA GLY A 11 17.414 -20.618 -1.517
+ATOM 31 CA GLY A 12 20.904 -21.119 -3.022
+ATOM 33 CA PRO A 13 22.236 -24.657 -2.259
+ATOM 34 CB PRO A 13 21.610 -24.928 -3.507
+ATOM 36 CA SER A 14 25.860 -24.667 -1.106
+ATOM 37 CB SER A 14 25.969 -23.365 -1.001
+ATOM 39 CA SER A 15 28.360 -27.064 0.489
+ATOM 40 CB SER A 15 28.277 -28.287 0.028
+ATOM 42 CA GLY A 16 31.507 -24.877 0.494
+ATOM 44 CA ARG A 17 34.162 -27.184 1.986
+ATOM 45 CB ARG A 17 32.272 -29.321 0.090
+ATOM 47 CA PRO A 18 37.912 -26.553 2.165
+ATOM 48 CB PRO A 18 37.737 -27.232 3.404
+ATOM 50 CA PRO A 19 38.660 -27.877 -1.369
+ATOM 51 CB PRO A 19 37.747 -26.848 -1.743
+ATOM 53 CA PRO A 20 42.458 -28.073 -0.691
+ATOM 54 CB PRO A 20 41.967 -28.766 0.450
+ATOM 56 CA SER A 21 43.909 -28.763 -4.138
+ATOM 57 CB SER A 21 43.046 -28.157 -4.916
+TER
+CONECT 2 5 3
+CONECT 5 8 6
+CONECT 8 11 9
+CONECT 11 14 12
+CONECT 14 17 15
+CONECT 17 20 18
+CONECT 20 23 21
+CONECT 23 26 24
+CONECT 26 29 27
+CONECT 29 31
+CONECT 31 33
+CONECT 33 36 34
+CONECT 36 39 37
+CONECT 39 42 40
+CONECT 42 44
+CONECT 44 47 45
+CONECT 47 50 48
+CONECT 50 53 51
+CONECT 53 56 54
+CONECT 56 57
+ENDMDL
+REMARK Structure 226 ENERGY -2.72509E+01
+ATOM 2 CA ASN A 2 1.158 -1.120 1.417
+ATOM 3 CB ASN A 2 2.220 -0.963 3.113
+ATOM 5 CA LEU A 3 1.694 -4.874 1.646
+ATOM 6 CB LEU A 3 1.475 -6.702 0.676
+ATOM 8 CA TYR A 4 5.361 -5.130 0.698
+ATOM 9 CB TYR A 4 5.994 -2.065 1.904
+ATOM 11 CA ILE A 5 5.603 -8.943 1.010
+ATOM 12 CB ILE A 5 4.843 -10.660 0.679
+ATOM 14 CA GLN A 6 9.260 -9.124 -0.117
+ATOM 15 CB GLN A 6 9.530 -6.809 0.538
+ATOM 17 CA TRP A 7 9.418 -12.933 0.309
+ATOM 18 CB TRP A 7 6.755 -15.467 0.427
+ATOM 20 CA LEU A 8 12.990 -13.029 -1.010
+ATOM 21 CB LEU A 8 13.199 -10.987 -0.643
+ATOM 23 CA LYS A 9 13.402 -16.817 -0.533
+ATOM 24 CB LYS A 9 10.945 -16.907 -1.659
+ATOM 26 CA ASP A 10 16.886 -16.899 -2.142
+ATOM 27 CB ASP A 10 17.646 -15.186 -1.362
+ATOM 29 CA GLY A 11 17.403 -20.649 -1.512
+ATOM 31 CA GLY A 12 20.893 -21.149 -3.017
+ATOM 33 CA PRO A 13 22.230 -24.686 -2.254
+ATOM 34 CB PRO A 13 21.605 -24.957 -3.502
+ATOM 36 CA SER A 14 25.854 -24.685 -1.101
+ATOM 37 CB SER A 14 25.959 -23.383 -0.997
+ATOM 39 CA SER A 15 28.365 -27.071 0.494
+ATOM 40 CB SER A 15 28.287 -28.294 0.034
+ATOM 42 CA GLY A 16 31.500 -24.867 0.497
+ATOM 44 CA ARG A 17 34.171 -27.157 1.988
+ATOM 45 CB ARG A 17 32.288 -29.308 0.100
+ATOM 47 CA PRO A 18 37.916 -26.494 2.161
+ATOM 48 CB PRO A 18 37.748 -27.175 3.400
+ATOM 50 CA PRO A 19 38.669 -27.810 -1.375
+ATOM 51 CB PRO A 19 37.747 -26.789 -1.747
+ATOM 53 CA PRO A 20 42.470 -27.974 -0.703
+ATOM 54 CB PRO A 20 41.987 -28.672 0.437
+ATOM 56 CA SER A 21 43.922 -28.649 -4.153
+ATOM 57 CB SER A 21 43.060 -28.040 -4.929
+TER
+CONECT 2 5 3
+CONECT 5 8 6
+CONECT 8 11 9
+CONECT 11 14 12
+CONECT 14 17 15
+CONECT 17 20 18
+CONECT 20 23 21
+CONECT 23 26 24
+CONECT 26 29 27
+CONECT 29 31
+CONECT 31 33
+CONECT 33 36 34
+CONECT 36 39 37
+CONECT 39 42 40
+CONECT 42 44
+CONECT 44 47 45
+CONECT 47 50 48
+CONECT 50 53 51
+CONECT 53 56 54
+CONECT 56 57
+ENDMDL
+REMARK Structure 258 ENERGY -2.72519E+01
+ATOM 2 CA ASN A 2 1.157 -1.140 1.412
+ATOM 3 CB ASN A 2 2.220 -0.981 3.108
+ATOM 5 CA LEU A 3 1.692 -4.893 1.644
+ATOM 6 CB LEU A 3 1.471 -6.722 0.676
+ATOM 8 CA TYR A 4 5.358 -5.152 0.695
+ATOM 9 CB TYR A 4 5.993 -2.087 1.899
+ATOM 11 CA ILE A 5 5.598 -8.965 1.010
+ATOM 12 CB ILE A 5 4.837 -10.682 0.681
+ATOM 14 CA GLN A 6 9.254 -9.149 -0.118
+ATOM 15 CB GLN A 6 9.526 -6.834 0.535
+ATOM 17 CA TRP A 7 9.411 -12.958 0.312
+ATOM 18 CB TRP A 7 6.747 -15.490 0.433
+ATOM 20 CA LEU A 8 12.983 -13.057 -1.008
+ATOM 21 CB LEU A 8 13.192 -11.014 -0.644
+ATOM 23 CA LYS A 9 13.393 -16.844 -0.528
+ATOM 24 CB LYS A 9 10.935 -16.935 -1.653
+ATOM 26 CA ASP A 10 16.877 -16.928 -2.138
+ATOM 27 CB ASP A 10 17.634 -15.212 -1.361
+ATOM 29 CA GLY A 11 17.395 -20.677 -1.505
+ATOM 31 CA GLY A 12 20.885 -21.175 -3.012
+ATOM 33 CA PRO A 13 22.227 -24.709 -2.248
+ATOM 34 CB PRO A 13 21.602 -24.982 -3.495
+ATOM 36 CA SER A 14 25.852 -24.698 -1.096
+ATOM 37 CB SER A 14 25.953 -23.396 -0.993
+ATOM 39 CA SER A 15 28.373 -27.072 0.500
+ATOM 40 CB SER A 15 28.301 -28.297 0.040
+ATOM 42 CA GLY A 16 31.498 -24.853 0.498
+ATOM 44 CA ARG A 17 34.183 -27.128 1.988
+ATOM 45 CB ARG A 17 32.307 -29.292 0.110
+ATOM 47 CA PRO A 18 37.923 -26.437 2.155
+ATOM 48 CB PRO A 18 37.762 -27.119 3.394
+ATOM 50 CA PRO A 19 38.680 -27.745 -1.383
+ATOM 51 CB PRO A 19 37.750 -26.732 -1.752
+ATOM 53 CA PRO A 20 42.483 -27.880 -0.718
+ATOM 54 CB PRO A 20 42.008 -28.583 0.424
+ATOM 56 CA SER A 21 43.936 -28.543 -4.169
+ATOM 57 CB SER A 21 43.074 -27.932 -4.944
+TER
+CONECT 2 5 3
+CONECT 5 8 6
+CONECT 8 11 9
+CONECT 11 14 12
+CONECT 14 17 15
+CONECT 17 20 18
+CONECT 20 23 21
+CONECT 23 26 24
+CONECT 26 29 27
+CONECT 29 31
+CONECT 31 33
+CONECT 33 36 34
+CONECT 36 39 37
+CONECT 39 42 40
+CONECT 42 44
+CONECT 44 47 45
+CONECT 47 50 48
+CONECT 50 53 51
+CONECT 53 56 54
+CONECT 56 57
+ENDMDL
+REMARK Structure 290 ENERGY -2.72528E+01
+ATOM 2 CA ASN A 2 1.152 -1.162 1.406
+ATOM 3 CB ASN A 2 2.215 -1.001 3.101
+ATOM 5 CA LEU A 3 1.686 -4.914 1.643
+ATOM 6 CB LEU A 3 1.465 -6.745 0.676
+ATOM 8 CA TYR A 4 5.351 -5.176 0.691
+ATOM 9 CB TYR A 4 5.988 -2.109 1.891
+ATOM 11 CA ILE A 5 5.591 -8.988 1.011
+ATOM 12 CB ILE A 5 4.829 -10.705 0.685
+ATOM 14 CA GLN A 6 9.247 -9.175 -0.119
+ATOM 15 CB GLN A 6 9.519 -6.859 0.531
+ATOM 17 CA TRP A 7 9.403 -12.983 0.315
+ATOM 18 CB TRP A 7 6.738 -15.514 0.441
+ATOM 20 CA LEU A 8 12.973 -13.084 -1.006
+ATOM 21 CB LEU A 8 13.183 -11.041 -0.645
+ATOM 23 CA LYS A 9 13.384 -16.870 -0.521
+ATOM 24 CB LYS A 9 10.926 -16.964 -1.644
+ATOM 26 CA ASP A 10 16.867 -16.955 -2.134
+ATOM 27 CB ASP A 10 17.623 -15.237 -1.361
+ATOM 29 CA GLY A 11 17.388 -20.702 -1.497
+ATOM 31 CA GLY A 12 20.878 -21.199 -3.006
+ATOM 33 CA PRO A 13 22.227 -24.730 -2.240
+ATOM 34 CB PRO A 13 21.601 -25.005 -3.487
+ATOM 36 CA SER A 14 25.852 -24.707 -1.090
+ATOM 37 CB SER A 14 25.949 -23.405 -0.989
+ATOM 39 CA SER A 15 28.384 -27.071 0.505
+ATOM 40 CB SER A 15 28.316 -28.296 0.047
+ATOM 42 CA GLY A 16 31.498 -24.837 0.499
+ATOM 44 CA ARG A 17 34.197 -27.097 1.987
+ATOM 45 CB ARG A 17 32.327 -29.274 0.118
+ATOM 47 CA PRO A 18 37.933 -26.379 2.148
+ATOM 48 CB PRO A 18 37.779 -27.063 3.387
+ATOM 50 CA PRO A 19 38.692 -27.683 -1.391
+ATOM 51 CB PRO A 19 37.754 -26.677 -1.759
+ATOM 53 CA PRO A 20 42.498 -27.791 -0.733
+ATOM 54 CB PRO A 20 42.030 -28.497 0.409
+ATOM 56 CA SER A 21 43.951 -28.443 -4.187
+ATOM 57 CB SER A 21 43.088 -27.831 -4.960
+TER
+CONECT 2 5 3
+CONECT 5 8 6
+CONECT 8 11 9
+CONECT 11 14 12
+CONECT 14 17 15
+CONECT 17 20 18
+CONECT 20 23 21
+CONECT 23 26 24
+CONECT 26 29 27
+CONECT 29 31
+CONECT 31 33
+CONECT 33 36 34
+CONECT 36 39 37
+CONECT 39 42 40
+CONECT 42 44
+CONECT 44 47 45
+CONECT 47 50 48
+CONECT 50 53 51
+CONECT 53 56 54
+CONECT 56 57
+ENDMDL
--- /dev/null
+m114 0 /users/adam/unres/examples/unres/MD/ff_1l2y_1le1/MREMD/unres.csh
+m114 1 /users/adam/unres/examples/unres/MD/ff_1l2y_1le1/MREMD/unres.csh
+m114 1 /users/adam/unres/examples/unres/MD/ff_1l2y_1le1/MREMD/unres.csh
+m114 1 /users/adam/unres/examples/unres/MD/ff_1l2y_1le1/MREMD/unres.csh
+m114 1 /users/adam/unres/examples/unres/MD/ff_1l2y_1le1/MREMD/unres.csh
+m114 1 /users/adam/unres/examples/unres/MD/ff_1l2y_1le1/MREMD/unres.csh
+m114 1 /users/adam/unres/examples/unres/MD/ff_1l2y_1le1/MREMD/unres.csh
+m114 1 /users/adam/unres/examples/unres/MD/ff_1l2y_1le1/MREMD/unres.csh
+m113 1 /users/adam/unres/examples/unres/MD/ff_1l2y_1le1/MREMD/unres.csh
+m113 1 /users/adam/unres/examples/unres/MD/ff_1l2y_1le1/MREMD/unres.csh
+m113 1 /users/adam/unres/examples/unres/MD/ff_1l2y_1le1/MREMD/unres.csh
+m113 1 /users/adam/unres/examples/unres/MD/ff_1l2y_1le1/MREMD/unres.csh
+m113 1 /users/adam/unres/examples/unres/MD/ff_1l2y_1le1/MREMD/unres.csh
+m113 1 /users/adam/unres/examples/unres/MD/ff_1l2y_1le1/MREMD/unres.csh
+m113 1 /users/adam/unres/examples/unres/MD/ff_1l2y_1le1/MREMD/unres.csh
+m113 1 /users/adam/unres/examples/unres/MD/ff_1l2y_1le1/MREMD/unres.csh
+m112 1 /users/adam/unres/examples/unres/MD/ff_1l2y_1le1/MREMD/unres.csh
+m112 1 /users/adam/unres/examples/unres/MD/ff_1l2y_1le1/MREMD/unres.csh
+m112 1 /users/adam/unres/examples/unres/MD/ff_1l2y_1le1/MREMD/unres.csh
+m112 1 /users/adam/unres/examples/unres/MD/ff_1l2y_1le1/MREMD/unres.csh
+m112 1 /users/adam/unres/examples/unres/MD/ff_1l2y_1le1/MREMD/unres.csh
+m112 1 /users/adam/unres/examples/unres/MD/ff_1l2y_1le1/MREMD/unres.csh
+m112 1 /users/adam/unres/examples/unres/MD/ff_1l2y_1le1/MREMD/unres.csh
+m112 1 /users/adam/unres/examples/unres/MD/ff_1l2y_1le1/MREMD/unres.csh
+m111 1 /users/adam/unres/examples/unres/MD/ff_1l2y_1le1/MREMD/unres.csh
+m111 1 /users/adam/unres/examples/unres/MD/ff_1l2y_1le1/MREMD/unres.csh
+m111 1 /users/adam/unres/examples/unres/MD/ff_1l2y_1le1/MREMD/unres.csh
+m111 1 /users/adam/unres/examples/unres/MD/ff_1l2y_1le1/MREMD/unres.csh
+m111 1 /users/adam/unres/examples/unres/MD/ff_1l2y_1le1/MREMD/unres.csh
+m111 1 /users/adam/unres/examples/unres/MD/ff_1l2y_1le1/MREMD/unres.csh
+m111 1 /users/adam/unres/examples/unres/MD/ff_1l2y_1le1/MREMD/unres.csh
+m111 1 /users/adam/unres/examples/unres/MD/ff_1l2y_1le1/MREMD/unres.csh
setenv PREFIX 1L2Y_MREMD
setenv OUT1FILE NO
#-----------------------------------------------------------------------------
-setenv UNRES_BIN ../../../bin/unres_Tc_procor_new_em64_nh_hremd_92110.exe
+setenv UNRES_BIN /users/adam/unres/bin/unres/MD/unres_ifort_MPICH_E0LL2Y.exe
#-----------------------------------------------------------------------------
-setenv DD ../../../PARAM
+setenv DD /users/adam/unres/PARAM
setenv BONDPAR $DD/bond_AM1.parm
setenv THETPAR $DD/theta_abinitio.parm
-setenv ROTPARPDB $DD/scgauss.parm
+setenv THETPARPDB $DD/thetaml.5parm
setenv ROTPAR $DD/rotamers_AM1_aura.10022007.parm
+setenv ROTPARPDB $DD/scgauss.parm
setenv TORPAR $DD/torsion_631Gdp.parm
setenv TORDPAR $DD/torsion_double_631Gdp.parm
setenv ELEPAR $DD/electr_631Gdp.parm
-XAAAAAAAAAAX
+XAAAAAAAAAAX
--- /dev/null
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+ALA 135.592 178.416
+ALA 116.685 -141.274
+ALA 133.650 166.882
+ALA 117.824 -166.823
+ALA 131.378 -174.204
+ALA 90.134 84.480
+ALA 111.188 -125.279
+ALA 118.562 -168.989
+ALA 93.204
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+ALA 114.722 109.520
+ALA 128.596 -142.960
+ALA 138.812 -175.553
+ALA 119.904 151.522
+ALA 95.915
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+ALA 110.307 -174.722
+ALA 121.767 174.453
+ALA 89.087 77.228
+ALA 88.445 114.395
+ALA 91.392 58.954
+ALA 81.345 121.844
+ALA 92.434 150.829
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+ALA 131.389
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C both routines should be in dfa.F file!!
if (.not. (wdfa_dist.eq.0.0 .and. wdfa_tor.eq.0.0
- & wdfa_nei.eq.0.0 .and. wdfa_beta.eq.0.0)) then
+ & .and. wdfa_nei.eq.0.0 .and. wdfa_beta.eq.0.0)) then
call init_dfa_vars
print*, 'init_dfa_vars finished!'
call read_dfa_info
C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C
-C 2 5 63
+C 2 5 64
subroutine cinfo
include 'COMMON.IOUNITS'
write(iout,*)'++++ Compile info ++++'
- write(iout,*)'Version 2.5 build 63'
- write(iout,*)'compiled Wed May 16 16:40:53 2012'
+ write(iout,*)'Version 2.5 build 64'
+ write(iout,*)'compiled Mon Jun 11 09:53:12 2012'
write(iout,*)'compiled by adam@matrix.chem.cornell.edu'
write(iout,*)'OS name: Linux '
write(iout,*)'OS release: 2.6.34.9-69.fc13.x86_64 '
FC=gfortran
-BINDIR = ../bin
+BINDIR = ../../../bin
#OPT = -fast
OPT =
-../xdrf
\ No newline at end of file
+../src/xdrf
\ No newline at end of file
character*3 sequenc(maxres)
character*50 tytul
character*8 onethree,cfreq,cntraj,citraj
+ character*3 licz
character*8 ucase
external ucase
- logical oneletter
+ logical oneletter, iblnk
integer rescode
external rescode
ifreq=1
- if (iargc().lt.3) then
+ if (iargc().lt.5) then
print '(2a)',
- & "Usage: xdrf2pdb-m one/three seqfile cxfile [freq] [pdbfile] ",
- & " [ntraj] [itraj]"
+ & "Usage: xdrf2pdb-m one/three seqfile cxfile ntraj itraj",
+ & " [pdbfile] [freq]"
stop
endif
call getarg(1,onethree)
itype(i)=rescode(i,sequenc(i),0)
enddo
print *,nres
- print '(a3,1x)',(sequenc(i),i=1,nres)
+ print '(20(a3,1x))',(sequenc(i),i=1,nres)
endif
call getarg(3,arg)
iext = index(arg,'.cx') - 1
print *,"Error - not a cx file"
stop
endif
- if (iargc().gt.3) then
- call getarg(4,cfreq)
- read (cfreq,*) ifreq
- endif
- if (iargc().gt.4) then
- call getarg(5,pdbfile)
- else
- pdbfile=arg(:iext)//'.pdb'
- endif
+ call getarg(4,cntraj)
+ read (cntraj,*) ntraj
+ call getarg(5,citraj)
+ read (citraj,*) itraj
if (iargc().gt.5) then
- call getarg(6,cntraj)
- read (cntraj,*) ntraj
+ call getarg(6,pdbfile)
else
- ntraj=1
+ write(licz,'(bz,i3.3)') itraj
+ pdbfile=arg(:iext)//'_'//licz//'.pdb'
endif
if (iargc().gt.6) then
- call getarg(7,citraj)
- read (citraj,*) itraj
- else
- itraj=1
+ call getarg(7,cfreq)
+ read (cfreq,*) ifreq
endif
- print *,"ifreq",ifreq," ntraj",ntraj," itraj",itraj
+c print *,"ifreq",ifreq," ntraj",ntraj," itraj",itraj
open(9,file=pdbfile)
nnt = 1
if (itype(1).eq.21) nnt = 2
projects / unres.git / commitdiff